2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

C20H16ClFN10O — CID 118575517

IUPAC2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H16ClFN10O/c21-12-6-9(22)5-10-15(12)28-18(32(19(10)33)13-3-4-26-31-13)14(8-1-2-8)27-17-11(7-23)16(24)29-20(25)30-17/h3-6,8,14H,1-2H2,(H,26,31)(H5,24,25,27,29,30)/t14-/m0/s1
InChIKeyGAAUVDDBVNELFU-AWEZNQCLSA-N
MW466.87 g/mol
LogP2.29
Rot. Bonds5

About 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118575517) has the molecular formula C20H16ClFN10O and a molecular weight of 466.87 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118575517
Molecular FormulaC20H16ClFN10O
Molecular Weight466.87 g/mol
Exact Mass466.12
IUPAC Name2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H16ClFN10O/c21-12-6-9(22)5-10-15(12)28-18(32(19(10)33)13-3-4-26-31-13)14(8-1-2-8)27-17-11(7-23)16(24)29-20(25)30-17/h3-6,8,14H,1-2H2,(H,26,31)(H5,24,25,27,29,30)/t14-/m0/s1
InChIKeyGAAUVDDBVNELFU-AWEZNQCLSA-N
XLogP2.29
TPSA177.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118575517) is 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1)C1CC1.
What is the InChIKey of 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is GAAUVDDBVNELFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16ClFN10O/c21-12-6-9(22)5-10-15(12)28-18(32(19(10)33)13-3-4-26-31-13)14(8-1-2-8)27-17-11(7-23)16(24)29-20(25)30-17/h3-6,8,14H,1-2H2,(H,26,31)(H5,24,25,27,29,30)/t14-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 466.87 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[[(S)-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).