2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C30H34BrClF3N7O2 — CID 134325688

IUPAC2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CBr)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C30H34BrClF3N7O2/c1-39-13-4-5-21(39)19-44-29-37-24-18-40(25-7-2-6-23(32)27(25)30(33,34)35)14-10-22(24)28(38-29)41-15-16-42(20(17-41)9-12-36)26(43)8-3-11-31/h2-3,6-8,20-21H,4-5,9-11,13-19H2,1H3/b8-3+/t20-,21-/m0/s1
InChIKeyJPOKUJPGVKTUEW-BPGYSLHTSA-N
MW697.00 g/mol
LogP5.07
Rot. Bonds8

About 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134325688) has the molecular formula C30H34BrClF3N7O2 and a molecular weight of 697.00 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID134325688
Molecular FormulaC30H34BrClF3N7O2
Molecular Weight697.00 g/mol
Exact Mass695.16
IUPAC Name2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CBr)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C30H34BrClF3N7O2/c1-39-13-4-5-21(39)19-44-29-37-24-18-40(25-7-2-6-23(32)27(25)30(33,34)35)14-10-22(24)28(38-29)41-15-16-42(20(17-41)9-12-36)26(43)8-3-11-31/h2-3,6-8,20-21H,4-5,9-11,13-19H2,1H3/b8-3+/t20-,21-/m0/s1
InChIKeyJPOKUJPGVKTUEW-BPGYSLHTSA-N
XLogP5.07
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.00
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134325688) is 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CBr)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is JPOKUJPGVKTUEW-BPGYSLHTSA-N. The full InChI is InChI=1S/C30H34BrClF3N7O2/c1-39-13-4-5-21(39)19-44-29-37-24-18-40(25-7-2-6-23(32)27(25)30(33,34)35)14-10-22(24)28(38-29)41-15-16-42(20(17-41)9-12-36)26(43)8-3-11-31/h2-3,6-8,20-21H,4-5,9-11,13-19H2,1H3/b8-3+/t20-,21-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 697.00 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-4-bromobut-2-enoyl]-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).