7-[(5-ethylpyrimidin-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

C30H31N7O — CID 46836854

IUPAC7-[(5-ethylpyrimidin-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
SMILESCCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1
InChIInChI=1S/C30H31N7O/c1-5-17-11-32-30(33-12-17)34-18-6-9-24-20(10-18)26-21-13-31-29(38)27(21)25-19(28(26)37(24)14-16(2)3)7-8-23-22(25)15-36(4)35-23/h6,9-12,15-16H,5,7-8,13-14H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeySIELZVAKQDCXMX-UHFFFAOYSA-N
MW505.63 g/mol
LogP5.29
Rot. Bonds5

About 7-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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 46836854) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 7-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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 CID46836854
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name7-[(5-ethylpyrimidin-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
SMILESCCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1
InChIInChI=1S/C30H31N7O/c1-5-17-11-32-30(33-12-17)34-18-6-9-24-20(10-18)26-21-13-31-29(38)27(21)25-19(28(26)37(24)14-16(2)3)7-8-23-22(25)15-36(4)35-23/h6,9-12,15-16H,5,7-8,13-14H2,1-4H3,(H,31,38)(H,32,33,34)
InChIKeySIELZVAKQDCXMX-UHFFFAOYSA-N
XLogP5.29
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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 46836854) is 7-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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 CCc1cnc(Nc2ccc3c(c2)c2c4c(c5c(c2n3CC(C)C)CCc2nn(C)cc2-5)C(=O)NC4)nc1.
What is the InChIKey of 7-[(5-ethylpyrimidin-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 SIELZVAKQDCXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O/c1-5-17-11-32-30(33-12-17)34-18-6-9-24-20(10-18)26-21-13-31-29(38)27(21)25-19(28(26)37(24)14-16(2)3)7-8-23-22(25)15-36(4)35-23/h6,9-12,15-16H,5,7-8,13-14H2,1-4H3,(H,31,38)(H,32,33,34).
What are the key properties of 7-[(5-ethylpyrimidin-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-[(5-ethylpyrimidin-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 505.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-ethylpyrimidin-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 46836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).