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

C29H34N6O2 — CID 163374684

IUPAC2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C29H34N6O2/c1-34-16-5-8-22(34)19-36-29-32-27(35-17-15-31-21(18-35)13-14-30)25-11-12-26(37-28(25)33-29)24-10-4-7-20-6-2-3-9-23(20)24/h2-4,6-7,9-10,21-22,26,31H,5,8,11-13,15-19H2,1H3/t21-,22-,26?/m0/s1
InChIKeyKDIXODXHICXEBF-PFXBLUCKSA-N
MW498.63 g/mol
LogP3.86
Rot. Bonds6

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

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 163374684) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID163374684
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2
InChIInChI=1S/C29H34N6O2/c1-34-16-5-8-22(34)19-36-29-32-27(35-17-15-31-21(18-35)13-14-30)25-11-12-26(37-28(25)33-29)24-10-4-7-20-6-2-3-9-23(20)24/h2-4,6-7,9-10,21-22,26,31H,5,8,11-13,15-19H2,1H3/t21-,22-,26?/m0/s1
InChIKeyKDIXODXHICXEBF-PFXBLUCKSA-N
XLogP3.86
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 53.86
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-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 163374684) is 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-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-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCN[C@@H](CC#N)C3)n1)CCC(c1cccc3ccccc13)O2.
What is the InChIKey of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is KDIXODXHICXEBF-PFXBLUCKSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-34-16-5-8-22(34)19-36-29-32-27(35-17-15-31-21(18-35)13-14-30)25-11-12-26(37-28(25)33-29)24-10-4-7-20-6-2-3-9-23(20)24/h2-4,6-7,9-10,21-22,26,31H,5,8,11-13,15-19H2,1H3/t21-,22-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 498.63 g/mol, XLogP of 3.86, 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-naphthalen-1-yl-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163374684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).