2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H14ClF2N9O — CID 86762834

IUPAC2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C20H14ClF2N9O/c1-8(28-17-11(5-24)16(25)30-20(26)31-17)18-29-15-13(23)3-2-12(21)14(15)19(33)32(18)10-4-9(22)6-27-7-10/h2-4,6-8H,1H3,(H5,25,26,28,30,31)/t8-/m0/s1
InChIKeyDHEKIAITWHNQAM-QMMMGPOBSA-N
MW469.84 g/mol
LogP2.71
Rot. Bonds4

About 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 86762834) has the molecular formula C20H14ClF2N9O and a molecular weight of 469.84 g/mol. Its IUPAC name is 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID86762834
Molecular FormulaC20H14ClF2N9O
Molecular Weight469.84 g/mol
Exact Mass469.10
IUPAC Name2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1
InChIInChI=1S/C20H14ClF2N9O/c1-8(28-17-11(5-24)16(25)30-20(26)31-17)18-29-15-13(23)3-2-12(21)14(15)19(33)32(18)10-4-9(22)6-27-7-10/h2-4,6-8H,1H3,(H5,25,26,28,30,31)/t8-/m0/s1
InChIKeyDHEKIAITWHNQAM-QMMMGPOBSA-N
XLogP2.71
TPSA161.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.84
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-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 86762834) is 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1.
What is the InChIKey of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is DHEKIAITWHNQAM-QMMMGPOBSA-N. The full InChI is InChI=1S/C20H14ClF2N9O/c1-8(28-17-11(5-24)16(25)30-20(26)31-17)18-29-15-13(23)3-2-12(21)14(15)19(33)32(18)10-4-9(22)6-27-7-10/h2-4,6-8H,1H3,(H5,25,26,28,30,31)/t8-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 469.84 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(1S)-1-[5-chloro-8-fluoro-3-(5-fluoro-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86762834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).