7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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

C29H29N7O — CID 46836856

IUPAC7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H29N7O/c1-4-10-36-23-9-6-17(33-29-31-12-16(5-2)13-32-29)11-19(23)25-20-14-30-28(37)26(20)24-18(27(25)36)7-8-22-21(24)15-35(3)34-22/h6,9,11-13,15H,4-5,7-8,10,14H2,1-3H3,(H,30,37)(H,31,32,33)
InChIKeyNYZJRFCPAIKBKR-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.04
Rot. Bonds5

About 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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-propyl-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 46836856) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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-propyl-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 CID46836856
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C29H29N7O/c1-4-10-36-23-9-6-17(33-29-31-12-16(5-2)13-32-29)11-19(23)25-20-14-30-28(37)26(20)24-18(27(25)36)7-8-22-21(24)15-35(3)34-22/h6,9,11-13,15H,4-5,7-8,10,14H2,1-3H3,(H,30,37)(H,31,32,33)
InChIKeyNYZJRFCPAIKBKR-UHFFFAOYSA-N
XLogP5.04
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.04
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-propyl-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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-propyl-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 46836856) is 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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-propyl-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-propyl-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(Nc3ncc(CC)cn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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 NYZJRFCPAIKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-4-10-36-23-9-6-17(33-29-31-12-16(5-2)13-32-29)11-19(23)25-20-14-30-28(37)26(20)24-18(27(25)36)7-8-22-21(24)15-35(3)34-22/h6,9,11-13,15H,4-5,7-8,10,14H2,1-3H3,(H,30,37)(H,31,32,33).
What are the key properties of 7-[(5-ethylpyrimidin-2-yl)amino]-19-methyl-3-propyl-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-propyl-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 491.60 g/mol, XLogP of 5.04, 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-propyl-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 46836856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).