19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C27H25N7O — CID 46836784

IUPAC19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C27H25N7O/c1-3-11-34-21-8-5-15(31-27-28-9-4-10-29-27)12-17(21)23-18-13-30-26(35)24(18)22-16(25(23)34)6-7-20-19(22)14-33(2)32-20/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,30,35)(H,28,29,31)
InChIKeyWYSZBXFHTCNTGP-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.48
Rot. Bonds4

About 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 46836784) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID46836784
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C27H25N7O/c1-3-11-34-21-8-5-15(31-27-28-9-4-10-29-27)12-17(21)23-18-13-30-26(35)24(18)22-16(25(23)34)6-7-20-19(22)14-33(2)32-20/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,30,35)(H,28,29,31)
InChIKeyWYSZBXFHTCNTGP-UHFFFAOYSA-N
XLogP4.48
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 46836784) is 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCCn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is WYSZBXFHTCNTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c1-3-11-34-21-8-5-15(31-27-28-9-4-10-29-27)12-17(21)23-18-13-30-26(35)24(18)22-16(25(23)34)6-7-20-19(22)14-33(2)32-20/h4-5,8-10,12,14H,3,6-7,11,13H2,1-2H3,(H,30,35)(H,28,29,31).
What are the key properties of 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 463.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-propyl-7-(pyrimidin-2-ylamino)-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 46836784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).