4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one

C23H22FN7O — CID 52938006

IUPAC4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4ncccc34)c(N3CCNC(=O)C3)nc12
InChIInChI=1S/C23H22FN7O/c1-13-18(24)6-5-15-10-17(23(30-20(13)15)31-9-8-25-19(32)11-31)14(2)29-22-16-4-3-7-26-21(16)27-12-28-22/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,25,32)(H,26,27,28,29)/t14-/m0/s1
InChIKeyVIQIYQOWOOJTAD-AWEZNQCLSA-N
MW431.48 g/mol
LogP3.13
Rot. Bonds4

About 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one

4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one (PubChem CID 52938006) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one
PubChem CID52938006
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4ncccc34)c(N3CCNC(=O)C3)nc12
InChIInChI=1S/C23H22FN7O/c1-13-18(24)6-5-15-10-17(23(30-20(13)15)31-9-8-25-19(32)11-31)14(2)29-22-16-4-3-7-26-21(16)27-12-28-22/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,25,32)(H,26,27,28,29)/t14-/m0/s1
InChIKeyVIQIYQOWOOJTAD-AWEZNQCLSA-N
XLogP3.13
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one?
The IUPAC name of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one (CID 52938006) is 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one is Cc1c(F)ccc2cc([C@H](C)Nc3ncnc4ncccc34)c(N3CCNC(=O)C3)nc12.
What is the InChIKey of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one?
The InChIKey is VIQIYQOWOOJTAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-13-18(24)6-5-15-10-17(23(30-20(13)15)31-9-8-25-19(32)11-31)14(2)29-22-16-4-3-7-26-21(16)27-12-28-22/h3-7,10,12,14H,8-9,11H2,1-2H3,(H,25,32)(H,26,27,28,29)/t14-/m0/s1.
What are the key properties of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one?
4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one has a molecular weight of 431.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[2,3-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazin-2-one is sourced from PubChem (CID 52938006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).