acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane

C57H118ClN16O5P45 — CID 157126440

About acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane

acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane (PubChem CID 157126440) has the molecular formula C57H118ClN16O5P45 and a molecular weight of 2536.96 g/mol. Its IUPAC name is acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane.

Molecular Properties

• Compound Name: acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane
• PubChem CID: 157126440
• Molecular Formula: C57H118ClN16O5P45
• Molecular Weight: 2536.96 g/mol
• Exact Mass: 2535.74
• IUPAC Name: acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane
• SMILES: C.CC(=O)O.Cc1cccc2[nH]c(=O)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12.Cc1cccc2nc(Cl)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12.PPP(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P
• InChI: InChI=1S/C27H31ClN8O.C27H32N8O2.C2H4O2.CH4.H47P45/c1-18-6-4-7-19-25(18)26(31-27(28)29-19)35-11-3-2-8-21(35)20-16-23-30-22(33-9-5-10-33)17-24(36(23)32-20)34-12-14-37-15-13-34;1-18-6-4-7-19-25(18)26(30-27(36)28-19)34-11-3-2-8-21(34)20-16-23-29-22(32-9-5-10-32)17-24(35(23)31-20)33-12-14-37-15-13-33;1-2(3)4;;1-24-36(25(2)3)42(37(26(4)5)27(6)7)45(43(38(28(8)9)29(10)11)39(30(12)13)31(14)15)44(40(32(16)17)33(18)19)41(34(20)21)35(22)23/h4,6-7,16-17,21H,2-3,5,8-15H2,1H3;4,6-7,16-17,21H,2-3,5,8-15H2,1H3,(H,28,30,36);1H3,(H,3,4);1H4;24H,1-23H2
• InChIKey: DUCSHJRKZDLESA-UHFFFAOYSA-N
• XLogP: 34.36
• TPSA: 207.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2536.96
LogP ≤ 5	34.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane?

The IUPAC name of acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane (CID 157126440) is acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane.

What is the SMILES notation for acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane?

The canonical SMILES for acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane is C.CC(=O)O.Cc1cccc2[nH]c(=O)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12.Cc1cccc2nc(Cl)nc(N3CCCCC3c3cc4nc(N5CCC5)cc(N5CCOCC5)n4n3)c12.PPP(P(P)P)P(P(P(P)P)P(P)P)P(P(P(P(P)P)P(P)P)P(P(P)P)P(P)P)P(P(P(P)P)P(P)P)P(P(P)P)P(P)P.

What is the InChIKey of acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane?

The InChIKey is DUCSHJRKZDLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN8O.C27H32N8O2.C2H4O2.CH4.H47P45/c1-18-6-4-7-19-25(18)26(31-27(28)29-19)35-11-3-2-8-21(35)20-16-23-30-22(33-9-5-10-33)17-24(36(23)32-20)34-12-14-37-15-13-34;1-18-6-4-7-19-25(18)26(30-27(36)28-19)34-11-3-2-8-21(34)20-16-23-29-22(32-9-5-10-32)17-24(35(23)31-20)33-12-14-37-15-13-33;1-2(3)4;;1-24-36(25(2)3)42(37(26(4)5)27(6)7)45(43(38(28(8)9)29(10)11)39(30(12)13)31(14)15)44(40(32(16)17)33(18)19)41(34(20)21)35(22)23/h4,6-7,16-17,21H,2-3,5,8-15H2,1H3;4,6-7,16-17,21H,2-3,5,8-15H2,1H3,(H,28,30,36);1H3,(H,3,4);1H4;24H,1-23H2.

What are the key properties of acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane?

acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane has a molecular weight of 2536.96 g/mol, XLogP of 34.36, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[5-(azetidin-1-yl)-2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine;4-[2-[5-(azetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-5-methyl-1H-quinazolin-2-one;bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]phosphane;methane is sourced from PubChem (CID 157126440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).