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

C20H15Cl2N9O — CID 118575526

IUPAC2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H15Cl2N9O/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(8-23)16(22)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H3,24,27,28,29)/t15-/m0/s1
InChIKeyBOWUSYAEJXVADO-HNNXBMFYSA-N
MW468.31 g/mol
LogP3.22
Rot. Bonds5

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

2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118575526) has the molecular formula C20H15Cl2N9O and a molecular weight of 468.31 g/mol. Its IUPAC name is 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118575526
Molecular FormulaC20H15Cl2N9O
Molecular Weight468.31 g/mol
Exact Mass467.08
IUPAC Name2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1
InChIInChI=1S/C20H15Cl2N9O/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(8-23)16(22)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H3,24,27,28,29)/t15-/m0/s1
InChIKeyBOWUSYAEJXVADO-HNNXBMFYSA-N
XLogP3.22
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile (CID 118575526) is 2-amino-4-chloro-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-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(N)nc1N[C@H](c1nc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1)C1CC1.
What is the InChIKey of 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BOWUSYAEJXVADO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H15Cl2N9O/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(8-23)16(22)28-20(24)29-17/h1-3,6-7,9,15H,4-5H2,(H,25,30)(H3,24,27,28,29)/t15-/m0/s1.
What are the key properties of 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 468.31 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-6-[[(S)-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).