1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C27H30ClFN6O3 — CID 155344976

IUPAC1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3nc(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C27H30ClFN6O3/c1-4-22(36)34-11-13-35(14-12-34)26-18-15-19(28)24(23-20(29)8-5-9-21(23)37-3)30-25(18)31-27(32-26)38-16-17-7-6-10-33(17)2/h4-5,8-9,15,17H,1,6-7,10-14,16H2,2-3H3
InChIKeyACDQKDUXPKEEKD-UHFFFAOYSA-N
MW541.03 g/mol
LogP3.80
Rot. Bonds7

About 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155344976) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155344976
Molecular FormulaC27H30ClFN6O3
Molecular Weight541.03 g/mol
Exact Mass540.21
IUPAC Name1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3nc(-c4c(F)cccc4OC)c(Cl)cc23)CC1
InChIInChI=1S/C27H30ClFN6O3/c1-4-22(36)34-11-13-35(14-12-34)26-18-15-19(28)24(23-20(29)8-5-9-21(23)37-3)30-25(18)31-27(32-26)38-16-17-7-6-10-33(17)2/h4-5,8-9,15,17H,1,6-7,10-14,16H2,2-3H3
InChIKeyACDQKDUXPKEEKD-UHFFFAOYSA-N
XLogP3.80
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 53.80
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 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155344976) is 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3nc(-c4c(F)cccc4OC)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ACDQKDUXPKEEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-4-22(36)34-11-13-35(14-12-34)26-18-15-19(28)24(23-20(29)8-5-9-21(23)37-3)30-25(18)31-27(32-26)38-16-17-7-6-10-33(17)2/h4-5,8-9,15,17H,1,6-7,10-14,16H2,2-3H3.
What are the key properties of 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 541.03 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155344976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).