1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H34FN7O3 — CID 163413765

IUPAC1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C29H34FN7O3/c1-3-24(39)35-12-14-36(15-13-35)28-21-8-11-37(27-25(30)23(38)16-19-6-4-9-31-26(19)27)17-22(21)32-29(33-28)40-18-20-7-5-10-34(20)2/h3-4,6,9,16,20,38H,1,5,7-8,10-15,17-18H2,2H3/t20-/m0/s1
InChIKeyZIEYPKMUBHRLCW-FQEVSTJZSA-N
MW547.64 g/mol
LogP2.74
Rot. Bonds6

About 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163413765) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID163413765
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C29H34FN7O3/c1-3-24(39)35-12-14-36(15-13-35)28-21-8-11-37(27-25(30)23(38)16-19-6-4-9-31-26(19)27)17-22(21)32-29(33-28)40-18-20-7-5-10-34(20)2/h3-4,6,9,16,20,38H,1,5,7-8,10-15,17-18H2,2H3/t20-/m0/s1
InChIKeyZIEYPKMUBHRLCW-FQEVSTJZSA-N
XLogP2.74
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163413765) is 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)c(O)cc4cccnc24)C3)CC1.
What is the InChIKey of 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZIEYPKMUBHRLCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34FN7O3/c1-3-24(39)35-12-14-36(15-13-35)28-21-8-11-37(27-25(30)23(38)16-19-6-4-9-31-26(19)27)17-22(21)32-29(33-28)40-18-20-7-5-10-34(20)2/h3-4,6,9,16,20,38H,1,5,7-8,10-15,17-18H2,2H3/t20-/m0/s1.
What are the key properties of 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 547.64 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(7-fluoro-6-hydroxyquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163413765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).