2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile

C23H20ClN9O — CID 140661309

IUPAC2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1cncc(-n2c(C3(CNc4nc(N)nc(N)c4C#N)CC3)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H20ClN9O/c1-12-7-13(10-28-9-12)33-20(34)17-15(24)3-2-4-16(17)30-21(33)23(5-6-23)11-29-19-14(8-25)18(26)31-22(27)32-19/h2-4,7,9-10H,5-6,11H2,1H3,(H5,26,27,29,31,32)
InChIKeyLZQCDOVNBPYPBP-UHFFFAOYSA-N
MW473.93 g/mol
LogP2.71
Rot. Bonds5

About 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 140661309) has the molecular formula C23H20ClN9O and a molecular weight of 473.93 g/mol. Its IUPAC name is 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID140661309
Molecular FormulaC23H20ClN9O
Molecular Weight473.93 g/mol
Exact Mass473.15
IUPAC Name2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile
SMILESCc1cncc(-n2c(C3(CNc4nc(N)nc(N)c4C#N)CC3)nc3cccc(Cl)c3c2=O)c1
InChIInChI=1S/C23H20ClN9O/c1-12-7-13(10-28-9-12)33-20(34)17-15(24)3-2-4-16(17)30-21(33)23(5-6-23)11-29-19-14(8-25)18(26)31-22(27)32-19/h2-4,7,9-10H,5-6,11H2,1H3,(H5,26,27,29,31,32)
InChIKeyLZQCDOVNBPYPBP-UHFFFAOYSA-N
XLogP2.71
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile (CID 140661309) is 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile is Cc1cncc(-n2c(C3(CNc4nc(N)nc(N)c4C#N)CC3)nc3cccc(Cl)c3c2=O)c1.
What is the InChIKey of 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LZQCDOVNBPYPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN9O/c1-12-7-13(10-28-9-12)33-20(34)17-15(24)3-2-4-16(17)30-21(33)23(5-6-23)11-29-19-14(8-25)18(26)31-22(27)32-19/h2-4,7,9-10H,5-6,11H2,1H3,(H5,26,27,29,31,32).
What are the key properties of 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 473.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[1-[5-chloro-3-(5-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]cyclopropyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 140661309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).