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

C18H14ClN9O — CID 118575940

IUPAC4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C18H14ClN9O/c1-9(26-16-11(5-20)15(21)22-8-23-16)17-27-13-4-2-3-12(19)14(13)18(29)28(17)10-6-24-25-7-10/h2-4,6-9H,1H3,(H,24,25)(H3,21,22,23,26)/t9-/m0/s1
InChIKeyNSWIXDKIQHYGRE-VIFPVBQESA-N
MW407.83 g/mol
LogP2.18
Rot. Bonds4

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

4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118575940) has the molecular formula C18H14ClN9O and a molecular weight of 407.83 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118575940
Molecular FormulaC18H14ClN9O
Molecular Weight407.83 g/mol
Exact Mass407.10
IUPAC Name4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIInChI=1S/C18H14ClN9O/c1-9(26-16-11(5-20)15(21)22-8-23-16)17-27-13-4-2-3-12(19)14(13)18(29)28(17)10-6-24-25-7-10/h2-4,6-9H,1H3,(H,24,25)(H3,21,22,23,26)/t9-/m0/s1
InChIKeyNSWIXDKIQHYGRE-VIFPVBQESA-N
XLogP2.18
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 118575940) is 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is NSWIXDKIQHYGRE-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14ClN9O/c1-9(26-16-11(5-20)15(21)22-8-23-16)17-27-13-4-2-3-12(19)14(13)18(29)28(17)10-6-24-25-7-10/h2-4,6-9H,1H3,(H,24,25)(H3,21,22,23,26)/t9-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 407.83 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).