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

C24H25FN8O — CID 52938370

IUPAC4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCN(C(N)=O)CC3)nc12
InChIInChI=1S/C24H25FN8O/c1-14-18(25)6-5-16-12-17(15(2)30-22-21-19(28-13-29-22)4-3-7-27-21)23(31-20(14)16)32-8-10-33(11-9-32)24(26)34/h3-7,12-13,15H,8-11H2,1-2H3,(H2,26,34)(H,28,29,30)/t15-/m0/s1
InChIKeyHAGGODKGIUYQLI-HNNXBMFYSA-N
MW460.52 g/mol
LogP3.39
Rot. Bonds4

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

4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide (PubChem CID 52938370) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide
PubChem CID52938370
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide
SMILESCc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCN(C(N)=O)CC3)nc12
InChIInChI=1S/C24H25FN8O/c1-14-18(25)6-5-16-12-17(15(2)30-22-21-19(28-13-29-22)4-3-7-27-21)23(31-20(14)16)32-8-10-33(11-9-32)24(26)34/h3-7,12-13,15H,8-11H2,1-2H3,(H2,26,34)(H,28,29,30)/t15-/m0/s1
InChIKeyHAGGODKGIUYQLI-HNNXBMFYSA-N
XLogP3.39
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.39
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[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide (CID 52938370) is 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide is Cc1c(F)ccc2cc([C@H](C)Nc3ncnc4cccnc34)c(N3CCN(C(N)=O)CC3)nc12.
What is the InChIKey of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide?
The InChIKey is HAGGODKGIUYQLI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-14-18(25)6-5-16-12-17(15(2)30-22-21-19(28-13-29-22)4-3-7-27-21)23(31-20(14)16)32-8-10-33(11-9-32)24(26)34/h3-7,12-13,15H,8-11H2,1-2H3,(H2,26,34)(H,28,29,30)/t15-/m0/s1.
What are the key properties of 4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide?
4-[7-fluoro-8-methyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 3.39, 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[3,2-d]pyrimidin-4-ylamino)ethyl]quinolin-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 52938370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).