1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid

C26H28FN7O3 — CID 52938497

IUPAC1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCC(C(N)=O)CC3)nc12.O=CO
InChIInChI=1S/C25H26FN7O.CH2O2/c1-14-19(26)6-5-17-12-18(15(2)31-24-22-20(29-13-30-24)4-3-9-28-22)25(32-21(14)17)33-10-7-16(8-11-33)23(27)34;2-1-3/h3-6,9,12-13,15-16H,7-8,10-11H2,1-2H3,(H2,27,34)(H,29,30,31);1H,(H,2,3)/t15-;/m0./s1
InChIKeySPAGIUUYYHSEFZ-RSAXXLAASA-N
MW505.55 g/mol
LogP3.60
Rot. Bonds5

About 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid

1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid (PubChem CID 52938497) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid.

Molecular Properties

Compound Name1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid
PubChem CID52938497
Molecular FormulaC26H28FN7O3
Molecular Weight505.55 g/mol
Exact Mass505.22
IUPAC Name1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCC(C(N)=O)CC3)nc12.O=CO
InChIInChI=1S/C25H26FN7O.CH2O2/c1-14-19(26)6-5-17-12-18(15(2)31-24-22-20(29-13-30-24)4-3-9-28-22)25(32-21(14)17)33-10-7-16(8-11-33)23(27)34;2-1-3/h3-6,9,12-13,15-16H,7-8,10-11H2,1-2H3,(H2,27,34)(H,29,30,31);1H,(H,2,3)/t15-;/m0./s1
InChIKeySPAGIUUYYHSEFZ-RSAXXLAASA-N
XLogP3.60
TPSA147.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid?
The IUPAC name of 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid (CID 52938497) is 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid.
What is the SMILES notation for 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid?
The canonical SMILES for 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid is Cc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCC(C(N)=O)CC3)nc12.O=CO.
What is the InChIKey of 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid?
The InChIKey is SPAGIUUYYHSEFZ-RSAXXLAASA-N. The full InChI is InChI=1S/C25H26FN7O.CH2O2/c1-14-19(26)6-5-17-12-18(15(2)31-24-22-20(29-13-30-24)4-3-9-28-22)25(32-21(14)17)33-10-7-16(8-11-33)23(27)34;2-1-3/h3-6,9,12-13,15-16H,7-8,10-11H2,1-2H3,(H2,27,34)(H,29,30,31);1H,(H,2,3)/t15-;/m0./s1.
What are the key properties of 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid?
1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid has a molecular weight of 505.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 52938497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).