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

C20H17ClN10O — CID 118575689

IUPAC2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H17ClN10O/c21-11-2-1-3-12-14(11)19(32)31(13-6-7-25-30-13)18(26-12)15(9-4-5-9)27-17-10(8-22)16(23)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H5,23,24,27,28,29)/t15-/m0/s1
InChIKeyYMHCSLZTNCXUIU-HNNXBMFYSA-N
MW448.88 g/mol
LogP2.15
Rot. Bonds5

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

2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118575689) has the molecular formula C20H17ClN10O and a molecular weight of 448.88 g/mol. Its IUPAC name is 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118575689
Molecular FormulaC20H17ClN10O
Molecular Weight448.88 g/mol
Exact Mass448.13
IUPAC Name2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H17ClN10O/c21-11-2-1-3-12-14(11)19(32)31(13-6-7-25-30-13)18(26-12)15(9-4-5-9)27-17-10(8-22)16(23)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H5,23,24,27,28,29)/t15-/m0/s1
InChIKeyYMHCSLZTNCXUIU-HNNXBMFYSA-N
XLogP2.15
TPSA177.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 86763204
CID 86763204
CID 76287717
CID 76287717
CID 86763196
CID 86763196
CID 117738603
CID 117738603
CID 118575517
CID 118575517
CID 118575555
CID 118575555
CID 118575971
CID 118575971
CID 118576268
CID 118576268
CID 164886637
CID 164886637
CID 71269828
CID 71269828
CID 76286673
CID 76286673
CID 78321310
CID 78321310

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118575689) is 2,4-diamino-6-[[(S)-[5-chloro-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)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1.
What is the InChIKey of 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YMHCSLZTNCXUIU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17ClN10O/c21-11-2-1-3-12-14(11)19(32)31(13-6-7-25-30-13)18(26-12)15(9-4-5-9)27-17-10(8-22)16(23)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H5,23,24,27,28,29)/t15-/m0/s1.
What are the key properties of 2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2,4-diamino-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 448.88 g/mol, XLogP of 2.15, 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)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).