1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C32H36ClFN6O2 — CID 175664084

IUPAC1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C32H36ClFN6O2/c1-2-28(41)39-14-10-23(18-39)35-30-24-11-15-38(27-9-4-7-21-6-3-8-25(33)29(21)27)19-26(24)36-31(37-30)42-20-32-12-5-13-40(32)17-22(34)16-32/h2-4,6-9,22-23H,1,5,10-20H2,(H,35,36,37)/t22-,23+,32+/m1/s1
InChIKeyPMJUUHLAGBWJQX-MODXFSQWSA-N
MW591.13 g/mol
LogP5.00
Rot. Bonds7

About 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175664084) has the molecular formula C32H36ClFN6O2 and a molecular weight of 591.13 g/mol. Its IUPAC name is 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175664084
Molecular FormulaC32H36ClFN6O2
Molecular Weight591.13 g/mol
Exact Mass590.26
IUPAC Name1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C32H36ClFN6O2/c1-2-28(41)39-14-10-23(18-39)35-30-24-11-15-38(27-9-4-7-21-6-3-8-25(33)29(21)27)19-26(24)36-31(37-30)42-20-32-12-5-13-40(32)17-22(34)16-32/h2-4,6-9,22-23H,1,5,10-20H2,(H,35,36,37)/t22-,23+,32+/m1/s1
InChIKeyPMJUUHLAGBWJQX-MODXFSQWSA-N
XLogP5.00
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.13
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 175664084) is 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](Nc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.
What is the InChIKey of 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PMJUUHLAGBWJQX-MODXFSQWSA-N. The full InChI is InChI=1S/C32H36ClFN6O2/c1-2-28(41)39-14-10-23(18-39)35-30-24-11-15-38(27-9-4-7-21-6-3-8-25(33)29(21)27)19-26(24)36-31(37-30)42-20-32-12-5-13-40(32)17-22(34)16-32/h2-4,6-9,22-23H,1,5,10-20H2,(H,35,36,37)/t22-,23+,32+/m1/s1.
What are the key properties of 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 591.13 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175664084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).