2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile

C27H22N6O2 — CID 134264711

IUPAC2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(Oc3cc(C#N)ccn3)cc2)n2c(N)nccc12
InChIInChI=1S/C27H22N6O2/c1-2-4-26(34)32-14-3-5-22(32)21-16-24(33-23(21)11-13-31-27(33)29)19-6-8-20(9-7-19)35-25-15-18(17-28)10-12-30-25/h6-13,15-16,22H,3,5,14H2,1H3,(H2,29,31)
InChIKeyPPUKOVORCPJTQK-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile

2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile (PubChem CID 134264711) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile
PubChem CID134264711
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile
SMILESCC#CC(=O)N1CCCC1c1cc(-c2ccc(Oc3cc(C#N)ccn3)cc2)n2c(N)nccc12
InChIInChI=1S/C27H22N6O2/c1-2-4-26(34)32-14-3-5-22(32)21-16-24(33-23(21)11-13-31-27(33)29)19-6-8-20(9-7-19)35-25-15-18(17-28)10-12-30-25/h6-13,15-16,22H,3,5,14H2,1H3,(H2,29,31)
InChIKeyPPUKOVORCPJTQK-UHFFFAOYSA-N
XLogP4.33
TPSA109.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-amino-7-[4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolo[1,2-c]pyrimidin-5-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134264692
4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-2-fluoro-N-pyridin-2-ylbenzamide
CID 134264705
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878
2-[4-[5-amino-1-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-2-chlorophenoxy]pyridine-4-carbonitrile
CID 134265046
4-[5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 134264778
1-[3-[5-amino-3-[4-[(4-cyclopropyl-2-pyridinyl)oxy]-2-fluorophenyl]imidazo[1,5-c]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 134265121
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
1-[3-[5-amino-3-(2-fluoro-4-pyridin-2-yloxyphenyl)imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134265173
1-[3-[5-amino-3-[2-chloro-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]imidazo[1,5-c]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 134265136
6-[5-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)imidazo[1,5-c]pyrimidin-3-yl]-N-(4-cyano-2-pyridinyl)pyridine-3-carboxamide
CID 134264510
1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409223
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409222

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile (CID 134264711) is 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile is CC#CC(=O)N1CCCC1c1cc(-c2ccc(Oc3cc(C#N)ccn3)cc2)n2c(N)nccc12.
What is the InChIKey of 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile?
The InChIKey is PPUKOVORCPJTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-2-4-26(34)32-14-3-5-22(32)21-16-24(33-23(21)11-13-31-27(33)29)19-6-8-20(9-7-19)35-25-15-18(17-28)10-12-30-25/h6-13,15-16,22H,3,5,14H2,1H3,(H2,29,31).
What are the key properties of 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile?
2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile has a molecular weight of 462.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-amino-5-(1-but-2-ynoylpyrrolidin-2-yl)pyrrolo[1,2-c]pyrimidin-7-yl]phenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 134264711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).