1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C29H32ClF3N6O3 — CID 164735363

IUPAC1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C29H32ClF3N6O3/c1-4-25(40)39-12-11-38(15-19(39)14-34-2)27-21-17-41-24(20-8-5-9-22(30)26(20)29(31,32)33)13-23(21)35-28(36-27)42-16-18-7-6-10-37(18)3/h4-5,8-9,18-19,24H,1,6-7,10-17H2,3H3/t18-,19-,24?/m0/s1
InChIKeyPVDHOHWDVWKZJP-QHEXFSSWSA-N
MW605.06 g/mol
LogP4.56
Rot. Bonds7

About 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 164735363) has the molecular formula C29H32ClF3N6O3 and a molecular weight of 605.06 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID164735363
Molecular FormulaC29H32ClF3N6O3
Molecular Weight605.06 g/mol
Exact Mass604.22
IUPAC Name1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C29H32ClF3N6O3/c1-4-25(40)39-12-11-38(15-19(39)14-34-2)27-21-17-41-24(20-8-5-9-22(30)26(20)29(31,32)33)13-23(21)35-28(36-27)42-16-18-7-6-10-37(18)3/h4-5,8-9,18-19,24H,1,6-7,10-17H2,3H3/t18-,19-,24?/m0/s1
InChIKeyPVDHOHWDVWKZJP-QHEXFSSWSA-N
XLogP4.56
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.06
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Talorasib
CID 156461318
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134340198
1-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134340255
1-[(3R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(difluoromethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138610928
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611487
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
CID 138611488
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138637888
1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 138637931
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851242
1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-1-ethyl-4-methoxypyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851266
1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851267
1-[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]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851316

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 164735363) is 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PVDHOHWDVWKZJP-QHEXFSSWSA-N. The full InChI is InChI=1S/C29H32ClF3N6O3/c1-4-25(40)39-12-11-38(15-19(39)14-34-2)27-21-17-41-24(20-8-5-9-22(30)26(20)29(31,32)33)13-23(21)35-28(36-27)42-16-18-7-6-10-37(18)3/h4-5,8-9,18-19,24H,1,6-7,10-17H2,3H3/t18-,19-,24?/m0/s1.
What are the key properties of 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 605.06 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164735363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).