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

C30H34F3N7O — CID 134326664

IUPAC2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C(F)(F)F)c13)C2
InChIInChI=1S/C30H34F3N7O/c1-38-14-4-7-22(38)19-41-29-36-25-18-39(26-9-3-6-20-5-2-8-24(27(20)26)30(31,32)33)15-11-23(25)28(37-29)40-16-13-35-21(17-40)10-12-34/h2-3,5-6,8-9,21-22,35H,4,7,10-11,13-19H2,1H3
InChIKeyQGNNIGFSVIWXDF-UHFFFAOYSA-N
MW565.64 g/mol
LogP4.38
Rot. Bonds6

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

2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 134326664) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID134326664
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC Name2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C(F)(F)F)c13)C2
InChIInChI=1S/C30H34F3N7O/c1-38-14-4-7-22(38)19-41-29-36-25-18-39(26-9-3-6-20-5-2-8-24(27(20)26)30(31,32)33)15-11-23(25)28(37-29)40-16-13-35-21(17-40)10-12-34/h2-3,5-6,8-9,21-22,35H,4,7,10-11,13-19H2,1H3
InChIKeyQGNNIGFSVIWXDF-UHFFFAOYSA-N
XLogP4.38
TPSA80.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 134326664) is 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCCC1COc1nc2c(c(N3CCNC(CC#N)C3)n1)CCN(c1cccc3cccc(C(F)(F)F)c13)C2.
What is the InChIKey of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is QGNNIGFSVIWXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-38-14-4-7-22(38)19-41-29-36-25-18-39(26-9-3-6-20-5-2-8-24(27(20)26)30(31,32)33)15-11-23(25)28(37-29)40-16-13-35-21(17-40)10-12-34/h2-3,5-6,8-9,21-22,35H,4,7,10-11,13-19H2,1H3.
What are the key properties of 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 565.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).