7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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

C29H29N7O2 — CID 46836917

IUPAC7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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
SMILESCOc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIInChI=1S/C29H29N7O2/c1-15(2)13-36-22-8-5-16(32-29-30-10-9-23(33-29)38-4)11-18(22)25-19-12-31-28(37)26(19)24-17(27(25)36)6-7-21-20(24)14-35(3)34-21/h5,8-11,14-15H,6-7,12-13H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeyKTZNASBUQWXEGG-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.74
Rot. Bonds5

About 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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

7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 46836917) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 Name7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 CID46836917
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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
SMILESCOc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1
InChIInChI=1S/C29H29N7O2/c1-15(2)13-36-22-8-5-16(32-29-30-10-9-23(33-29)38-4)11-18(22)25-19-12-31-28(37)26(19)24-17(27(25)36)6-7-21-20(24)14-35(3)34-21/h5,8-11,14-15H,6-7,12-13H2,1-4H3,(H,31,37)(H,30,32,33)
InChIKeyKTZNASBUQWXEGG-UHFFFAOYSA-N
XLogP4.74
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 46836917) is 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 COc1ccnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)n1.
What is the InChIKey of 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 KTZNASBUQWXEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-15(2)13-36-22-8-5-16(32-29-30-10-9-23(33-29)38-4)11-18(22)25-19-12-31-28(37)26(19)24-17(27(25)36)6-7-21-20(24)14-35(3)34-21/h5,8-11,14-15H,6-7,12-13H2,1-4H3,(H,31,37)(H,30,32,33).
What are the key properties of 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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?
7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 507.60 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxypyrimidin-2-yl)amino]-19-methyl-3-(2-methylpropyl)-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 46836917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).