1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H33F3N6O2 — CID 134325860

IUPAC1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1
InChIInChI=1S/C27H33F3N6O2/c1-3-24(37)34-13-15-35(16-14-34)25-20-10-12-36(23-9-5-4-8-21(23)27(28,29)30)17-22(20)31-26(32-25)38-18-19-7-6-11-33(19)2/h3-5,8-9,19H,1,6-7,10-18H2,2H3
InChIKeySAUUTNYUAOIGBK-UHFFFAOYSA-N
MW530.60 g/mol
LogP3.37
Rot. Bonds6

About 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134325860) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID134325860
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC Name1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1
InChIInChI=1S/C27H33F3N6O2/c1-3-24(37)34-13-15-35(16-14-34)25-20-10-12-36(23-9-5-4-8-21(23)27(28,29)30)17-22(20)31-26(32-25)38-18-19-7-6-11-33(19)2/h3-5,8-9,19H,1,6-7,10-18H2,2H3
InChIKeySAUUTNYUAOIGBK-UHFFFAOYSA-N
XLogP3.37
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134325860) is 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1.
What is the InChIKey of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SAUUTNYUAOIGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-3-24(37)34-13-15-35(16-14-34)25-20-10-12-36(23-9-5-4-8-21(23)27(28,29)30)17-22(20)31-26(32-25)38-18-19-7-6-11-33(19)2/h3-5,8-9,19H,1,6-7,10-18H2,2H3.
What are the key properties of 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 530.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134325860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).