6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

C29H39N7O2 — CID 146420063

IUPAC6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C(C)(C)C)c3ccccn3)c1)C2=O
InChIInChI=1S/C29H39N7O2/c1-7-30-28-32-20-23-26(33-28)34(5)17-18-36(27(23)37)21-11-10-12-22(19-21)38-25(24-13-8-9-15-31-24)14-16-35(6)29(2,3)4/h8-13,15,19-20,25H,7,14,16-18H2,1-6H3,(H,30,32,33)
InChIKeyMFQSZXGTFORKKU-UHFFFAOYSA-N
MW517.68 g/mol
LogP4.64
Rot. Bonds9

About 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one

6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (PubChem CID 146420063) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
PubChem CID146420063
Molecular FormulaC29H39N7O2
Molecular Weight517.68 g/mol
Exact Mass517.32
IUPAC Name6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one
SMILESCCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C(C)(C)C)c3ccccn3)c1)C2=O
InChIInChI=1S/C29H39N7O2/c1-7-30-28-32-20-23-26(33-28)34(5)17-18-36(27(23)37)21-11-10-12-22(19-21)38-25(24-13-8-9-15-31-24)14-16-35(6)29(2,3)4/h8-13,15,19-20,25H,7,14,16-18H2,1-6H3,(H,30,32,33)
InChIKeyMFQSZXGTFORKKU-UHFFFAOYSA-N
XLogP4.64
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The IUPAC name of 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one (CID 146420063) is 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one.
What is the SMILES notation for 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The canonical SMILES for 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is CCNc1ncc2c(n1)N(C)CCN(c1cccc(OC(CCN(C)C(C)(C)C)c3ccccn3)c1)C2=O.
What is the InChIKey of 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
The InChIKey is MFQSZXGTFORKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-7-30-28-32-20-23-26(33-28)34(5)17-18-36(27(23)37)21-11-10-12-22(19-21)38-25(24-13-8-9-15-31-24)14-16-35(6)29(2,3)4/h8-13,15,19-20,25H,7,14,16-18H2,1-6H3,(H,30,32,33).
What are the key properties of 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one?
6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one has a molecular weight of 517.68 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-[tert-butyl(methyl)amino]-1-pyridin-2-ylpropoxy]phenyl]-2-(ethylamino)-9-methyl-7,8-dihydropyrimido[4,5-e][1,4]diazepin-5-one is sourced from PubChem (CID 146420063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).