1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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

C28H32ClF3N8O2 — CID 140851578

IUPAC1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H32ClF3N8O2/c1-4-24(41)40-11-10-39(15-19(40)12-33-2)26-20-7-9-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-18-6-5-8-37(18)3/h4,13-14,18-19H,1,5-12,15-17H2,3H3/t18-,19-/m0/s1
InChIKeyPLPDTFSJKMAZDJ-OALUTQOASA-N
MW605.07 g/mol
LogP3.70
Rot. Bonds7

About 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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

1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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 (PubChem CID 140851578) has the molecular formula C28H32ClF3N8O2 and a molecular weight of 605.07 g/mol. Its IUPAC name is 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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.

Molecular Properties

Compound Name1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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
PubChem CID140851578
Molecular FormulaC28H32ClF3N8O2
Molecular Weight605.07 g/mol
Exact Mass604.23
IUPAC Name1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C
InChIInChI=1S/C28H32ClF3N8O2/c1-4-24(41)40-11-10-39(15-19(40)12-33-2)26-20-7-9-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-18-6-5-8-37(18)3/h4,13-14,18-19H,1,5-12,15-17H2,3H3/t18-,19-/m0/s1
InChIKeyPLPDTFSJKMAZDJ-OALUTQOASA-N
XLogP3.70
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.07
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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?
The IUPAC name of 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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 140851578) is 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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.
What is the SMILES notation for 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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?
The canonical SMILES for 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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 is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cncc(Cl)c2C(F)(F)F)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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?
The InChIKey is PLPDTFSJKMAZDJ-OALUTQOASA-N. The full InChI is InChI=1S/C28H32ClF3N8O2/c1-4-24(41)40-11-10-39(15-19(40)12-33-2)26-20-7-9-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-18-6-5-8-37(18)3/h4,13-14,18-19H,1,5-12,15-17H2,3H3/t18-,19-/m0/s1.
What are the key properties of 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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?
1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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 has a molecular weight of 605.07 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[7-[5-chloro-4-(trifluoromethyl)-3-pyridinyl]-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 is sourced from PubChem (CID 140851578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).