2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H34F2N6O3 — CID 163374716

IUPAC2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC(F)(F)C(c2cccc4ccccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H34F2N6O3/c1-3-27(41)40-17-16-39(19-22(40)13-14-35)29-26-18-32(33,34)28(25-12-6-9-21-8-4-5-11-24(21)25)43-30(26)37-31(36-29)42-20-23-10-7-15-38(23)2/h3-6,8-9,11-12,22-23,28H,1,7,10,13,15-20H2,2H3/t22-,23-,28?/m0/s1
InChIKeySTYJKLWACFVHMQ-LHZJRAGZSA-N
MW588.66 g/mol
LogP4.53
Rot. Bonds7

About 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163374716) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID163374716
Molecular FormulaC32H34F2N6O3
Molecular Weight588.66 g/mol
Exact Mass588.27
IUPAC Name2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC(F)(F)C(c2cccc4ccccc24)O3)C[C@@H]1CC#N
InChIInChI=1S/C32H34F2N6O3/c1-3-27(41)40-17-16-39(19-22(40)13-14-35)29-26-18-32(33,34)28(25-12-6-9-21-8-4-5-11-24(21)25)43-30(26)37-31(36-29)42-20-23-10-7-15-38(23)2/h3-6,8-9,11-12,22-23,28H,1,7,10,13,15-20H2,2H3/t22-,23-,28?/m0/s1
InChIKeySTYJKLWACFVHMQ-LHZJRAGZSA-N
XLogP4.53
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163374716) is 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC(F)(F)C(c2cccc4ccccc24)O3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is STYJKLWACFVHMQ-LHZJRAGZSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-3-27(41)40-17-16-39(19-22(40)13-14-35)29-26-18-32(33,34)28(25-12-6-9-21-8-4-5-11-24(21)25)43-30(26)37-31(36-29)42-20-23-10-7-15-38(23)2/h3-6,8-9,11-12,22-23,28H,1,7,10,13,15-20H2,2H3/t22-,23-,28?/m0/s1.
What are the key properties of 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 588.66 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6,6-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-5,7-dihydropyrano[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163374716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).