2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile

C22H21ClN6O — CID 166634611

IUPAC2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile
SMILESN#CC1(c2ccc3cnc(Nc4cnn(C5CCOCC5)c4Cl)nc3c2)CC12CC2
InChIInChI=1S/C22H21ClN6O/c23-19-18(11-26-29(19)16-3-7-30-8-4-16)28-20-25-10-14-1-2-15(9-17(14)27-20)22(13-24)12-21(22)5-6-21/h1-2,9-11,16H,3-8,12H2,(H,25,27,28)
InChIKeyCCLRWZUEHFOBBR-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.52
Rot. Bonds4

About 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile

2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile (PubChem CID 166634611) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile.

Molecular Properties

Compound Name2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile
PubChem CID166634611
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile
SMILESN#CC1(c2ccc3cnc(Nc4cnn(C5CCOCC5)c4Cl)nc3c2)CC12CC2
InChIInChI=1S/C22H21ClN6O/c23-19-18(11-26-29(19)16-3-7-30-8-4-16)28-20-25-10-14-1-2-15(9-17(14)27-20)22(13-24)12-21(22)5-6-21/h1-2,9-11,16H,3-8,12H2,(H,25,27,28)
InChIKeyCCLRWZUEHFOBBR-UHFFFAOYSA-N
XLogP4.52
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile?
The IUPAC name of 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile (CID 166634611) is 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile.
What is the SMILES notation for 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile?
The canonical SMILES for 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile is N#CC1(c2ccc3cnc(Nc4cnn(C5CCOCC5)c4Cl)nc3c2)CC12CC2.
What is the InChIKey of 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile?
The InChIKey is CCLRWZUEHFOBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-19-18(11-26-29(19)16-3-7-30-8-4-16)28-20-25-10-14-1-2-15(9-17(14)27-20)22(13-24)12-21(22)5-6-21/h1-2,9-11,16H,3-8,12H2,(H,25,27,28).
What are the key properties of 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile?
2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile has a molecular weight of 420.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-1-(oxan-4-yl)pyrazol-4-yl]amino]quinazolin-7-yl]spiro[2.2]pentane-2-carbonitrile is sourced from PubChem (CID 166634611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).