(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

C30H29N9O3 — CID 138404092

IUPAC(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H29N9O3/c1-36(20-11-12-20)16-6-10-26(40)37(2)21-7-5-8-22(17-21)38-29-27(28(31)34-19-35-29)39(30(38)41)24-14-13-23(18-33-24)42-25-9-3-4-15-32-25/h3-10,13-15,17-20H,11-12,16H2,1-2H3,(H2,31,34,35)/b10-6+
InChIKeyBBOUUIGPEXNJAZ-UXBLZVDNSA-N
MW563.62 g/mol
LogP3.35
Rot. Bonds9

About (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide

(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 138404092) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
PubChem CID138404092
Molecular FormulaC30H29N9O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide
SMILESCN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1
InChIInChI=1S/C30H29N9O3/c1-36(20-11-12-20)16-6-10-26(40)37(2)21-7-5-8-22(17-21)38-29-27(28(31)34-19-35-29)39(30(38)41)24-14-13-23(18-33-24)42-25-9-3-4-15-32-25/h3-10,13-15,17-20H,11-12,16H2,1-2H3,(H2,31,34,35)/b10-6+
InChIKeyBBOUUIGPEXNJAZ-UXBLZVDNSA-N
XLogP3.35
TPSA137.29 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide (CID 138404092) is (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4ccccn4)cn3)c3c(N)ncnc32)c1.
What is the InChIKey of (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
The InChIKey is BBOUUIGPEXNJAZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-36(20-11-12-20)16-6-10-26(40)37(2)21-7-5-8-22(17-21)38-29-27(28(31)34-19-35-29)39(30(38)41)24-14-13-23(18-33-24)42-25-9-3-4-15-32-25/h3-10,13-15,17-20H,11-12,16H2,1-2H3,(H2,31,34,35)/b10-6+.
What are the key properties of (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide?
(E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 563.62 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-amino-8-oxo-7-(5-pyridin-2-yloxy-2-pyridinyl)purin-9-yl]phenyl]-4-[cyclopropyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 138404092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).