2-[(2S)-4-[2-[[(2S)-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 134326663

IUPAC2-[(2S)-4-[2-[[(2S)-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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](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/t21-,22-/m0/s1
InChIKeyQGNNIGFSVIWXDF-VXKWHMMOSA-N
MW565.64 g/mol
LogP4.38
Rot. Bonds6

About 2-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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 134326663) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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 CID134326663
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC Name2-[(2S)-4-[2-[[(2S)-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
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](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/t21-,22-/m0/s1
InChIKeyQGNNIGFSVIWXDF-VXKWHMMOSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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 134326663) is 2-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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 CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(C(F)(F)F)c13)C2.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-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-VXKWHMMOSA-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/t21-,22-/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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-[(2S)-4-[2-[[(2S)-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 134326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).