2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C27H33ClFN9O2 — CID 156843397

IUPAC2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(N)ccc2Cl)C3)C[C@@H]1CC#N
InChIInChI=1S/C27H33ClFN9O2/c1-17(29)26(39)38-11-10-37(12-18(38)7-8-30)25-20-13-36(15-23-21(28)5-6-24(31)32-23)14-22(20)33-27(34-25)40-16-19-4-3-9-35(19)2/h5-6,18-19H,1,3-4,7,9-16H2,2H3,(H2,31,32)/t18-,19-/m0/s1
InChIKeyPAUGLHSKBWJWIJ-OALUTQOASA-N
MW570.07 g/mol
LogP2.51
Rot. Bonds8

About 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 156843397) has the molecular formula C27H33ClFN9O2 and a molecular weight of 570.07 g/mol. Its IUPAC name is 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID156843397
Molecular FormulaC27H33ClFN9O2
Molecular Weight570.07 g/mol
Exact Mass569.24
IUPAC Name2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(N)ccc2Cl)C3)C[C@@H]1CC#N
InChIInChI=1S/C27H33ClFN9O2/c1-17(29)26(39)38-11-10-37(12-18(38)7-8-30)25-20-13-36(15-23-21(28)5-6-24(31)32-23)14-22(20)33-27(34-25)40-16-19-4-3-9-35(19)2/h5-6,18-19H,1,3-4,7,9-16H2,2H3,(H2,31,32)/t18-,19-/m0/s1
InChIKeyPAUGLHSKBWJWIJ-OALUTQOASA-N
XLogP2.51
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.07
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 156843397) is 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(Cc2nc(N)ccc2Cl)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is PAUGLHSKBWJWIJ-OALUTQOASA-N. The full InChI is InChI=1S/C27H33ClFN9O2/c1-17(29)26(39)38-11-10-37(12-18(38)7-8-30)25-20-13-36(15-23-21(28)5-6-24(31)32-23)14-22(20)33-27(34-25)40-16-19-4-3-9-35(19)2/h5-6,18-19H,1,3-4,7,9-16H2,2H3,(H2,31,32)/t18-,19-/m0/s1.
What are the key properties of 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 570.07 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).