2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C29H31ClFN9O2 — CID 169422887

IUPAC2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(Cl)c(F)cc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N
InChIInChI=1S/C29H31ClFN9O2/c1-3-24(41)40-10-9-39(15-18(40)6-7-32)28-27-26(35-29(36-28)42-16-19-5-4-8-38(19)2)17(13-33-27)11-20-21-14-34-37-23(21)12-22(31)25(20)30/h3,12-14,18-19,33H,1,4-6,8-11,15-16H2,2H3,(H,34,37)/t18-,19-/m0/s1
InChIKeyPRFFYPMWHUWRJO-OALUTQOASA-N
MW592.08 g/mol
LogP3.81
Rot. Bonds8

About 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 169422887) has the molecular formula C29H31ClFN9O2 and a molecular weight of 592.08 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID169422887
Molecular FormulaC29H31ClFN9O2
Molecular Weight592.08 g/mol
Exact Mass591.23
IUPAC Name2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(Cl)c(F)cc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N
InChIInChI=1S/C29H31ClFN9O2/c1-3-24(41)40-10-9-39(15-18(40)6-7-32)28-27-26(35-29(36-28)42-16-19-5-4-8-38(19)2)17(13-33-27)11-20-21-14-34-37-23(21)12-22(31)25(20)30/h3,12-14,18-19,33H,1,4-6,8-11,15-16H2,2H3,(H,34,37)/t18-,19-/m0/s1
InChIKeyPRFFYPMWHUWRJO-OALUTQOASA-N
XLogP3.81
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.08
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 169422887) is 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4c(Cl)c(F)cc5[nH]ncc45)c[nH]c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is PRFFYPMWHUWRJO-OALUTQOASA-N. The full InChI is InChI=1S/C29H31ClFN9O2/c1-3-24(41)40-10-9-39(15-18(40)6-7-32)28-27-26(35-29(36-28)42-16-19-5-4-8-38(19)2)17(13-33-27)11-20-21-14-34-37-23(21)12-22(31)25(20)30/h3,12-14,18-19,33H,1,4-6,8-11,15-16H2,2H3,(H,34,37)/t18-,19-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 592.08 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-[(5-chloro-6-fluoro-1H-indazol-4-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 169422887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).