4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate

C45H46Cl2N16O6 — CID 159200900

IUPAC4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(/N=c2\cc(Nc3cccc(Cl)c3)nc3c(=Cc4[nH]c(=O)[nH]c4O)cnn23)CC1.O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1
InChIInChI=1S/C24H25ClN8O4.C21H21ClN8O2/c1-37-21(34)13-32-7-5-16(6-8-32)28-20-11-19(27-17-4-2-3-15(25)10-17)30-22-14(12-26-33(20)22)9-18-23(35)31-24(36)29-18;22-13-2-1-3-15(9-13)25-17-10-18(26-14-4-6-23-7-5-14)30-19(28-17)12(11-24-30)8-16-20(31)29-21(32)27-16/h2-4,9-12,16,27,35H,5-8,13H2,1H3,(H2,29,31,36);1-3,8-11,14,23,25,31H,4-7H2,(H2,27,29,32)/b14-9?,28-20+;12-8?,26-18+
InChIKeyRQNDSRUVXWROJC-SASSAZOYSA-N
MW977.87 g/mol
LogP1.98
Rot. Bonds10

About 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate

4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate (PubChem CID 159200900) has the molecular formula C45H46Cl2N16O6 and a molecular weight of 977.87 g/mol. Its IUPAC name is 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Name4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
PubChem CID159200900
Molecular FormulaC45H46Cl2N16O6
Molecular Weight977.87 g/mol
Exact Mass976.32
IUPAC Name4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate
SMILESCOC(=O)CN1CCC(/N=c2\cc(Nc3cccc(Cl)c3)nc3c(=Cc4[nH]c(=O)[nH]c4O)cnn23)CC1.O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1
InChIInChI=1S/C24H25ClN8O4.C21H21ClN8O2/c1-37-21(34)13-32-7-5-16(6-8-32)28-20-11-19(27-17-4-2-3-15(25)10-17)30-22-14(12-26-33(20)22)9-18-23(35)31-24(36)29-18;22-13-2-1-3-15(9-13)25-17-10-18(26-14-4-6-23-7-5-14)30-19(28-17)12(11-24-30)8-16-20(31)29-21(32)27-16/h2-4,9-12,16,27,35H,5-8,13H2,1H3,(H2,29,31,36);1-3,8-11,14,23,25,31H,4-7H2,(H2,27,29,32)/b14-9?,28-20+;12-8?,26-18+
InChIKeyRQNDSRUVXWROJC-SASSAZOYSA-N
XLogP1.98
TPSA288.49 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.87
LogP ≤ 51.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate?
The IUPAC name of 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate (CID 159200900) is 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate.
What is the SMILES notation for 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate?
The canonical SMILES for 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate is COC(=O)CN1CCC(/N=c2\cc(Nc3cccc(Cl)c3)nc3c(=Cc4[nH]c(=O)[nH]c4O)cnn23)CC1.O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CCNCC4)cc(Nc4cccc(Cl)c4)nc23)[nH]1.
What is the InChIKey of 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate?
The InChIKey is RQNDSRUVXWROJC-SASSAZOYSA-N. The full InChI is InChI=1S/C24H25ClN8O4.C21H21ClN8O2/c1-37-21(34)13-32-7-5-16(6-8-32)28-20-11-19(27-17-4-2-3-15(25)10-17)30-22-14(12-26-33(20)22)9-18-23(35)31-24(36)29-18;22-13-2-1-3-15(9-13)25-17-10-18(26-14-4-6-23-7-5-14)30-19(28-17)12(11-24-30)8-16-20(31)29-21(32)27-16/h2-4,9-12,16,27,35H,5-8,13H2,1H3,(H2,29,31,36);1-3,8-11,14,23,25,31H,4-7H2,(H2,27,29,32)/b14-9?,28-20+;12-8?,26-18+.
What are the key properties of 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate?
4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate has a molecular weight of 977.87 g/mol, XLogP of 1.98, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-chloroanilino)-7-piperidin-4-yliminopyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one;methyl 2-[4-[[5-(3-chloroanilino)-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-7-ylidene]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 159200900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).