2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H36ClF2N7O2 — CID 134326950

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClF2N7O2/c1-2-29(44)43-17-16-42(20-24(43)10-13-37)31-25-11-15-41(28-9-4-7-23-6-3-8-26(34)30(23)28)21-27(25)38-32(39-31)45-19-18-40-14-5-12-33(35,36)22-40/h2-4,6-9,24H,1,5,10-12,14-22H2/t24-/m0/s1
InChIKeyLTQRXBOSFDYCEW-DEOSSOPVSA-N
MW636.15 g/mol
LogP5.07
Rot. Bonds8

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134326950) has the molecular formula C33H36ClF2N7O2 and a molecular weight of 636.15 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134326950
Molecular FormulaC33H36ClF2N7O2
Molecular Weight636.15 g/mol
Exact Mass635.26
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H36ClF2N7O2/c1-2-29(44)43-17-16-42(20-24(43)10-13-37)31-25-11-15-41(28-9-4-7-23-6-3-8-26(34)30(23)28)21-27(25)38-32(39-31)45-19-18-40-14-5-12-33(35,36)22-40/h2-4,6-9,24H,1,5,10-12,14-22H2/t24-/m0/s1
InChIKeyLTQRXBOSFDYCEW-DEOSSOPVSA-N
XLogP5.07
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.15
LogP ≤ 55.07
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-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134326950) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCCC(F)(F)C3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is LTQRXBOSFDYCEW-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H36ClF2N7O2/c1-2-29(44)43-17-16-42(20-24(43)10-13-37)31-25-11-15-41(28-9-4-7-23-6-3-8-26(34)30(23)28)21-27(25)38-32(39-31)45-19-18-40-14-5-12-33(35,36)22-40/h2-4,6-9,24H,1,5,10-12,14-22H2/t24-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 636.15 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(3,3-difluoropiperidin-1-yl)ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134326950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).