5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

C30H34FN9O2 — CID 121440533

IUPAC5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCCC(=O)N1CCC(Nc2ncc(-c3cc(NC[C@@H](C)c4ccc(F)c5c(C(=O)NC)ccnc45)ncn3)cn2)CC1
InChIInChI=1S/C30H34FN9O2/c1-4-26(41)40-11-8-20(9-12-40)39-30-35-15-19(16-36-30)24-13-25(38-17-37-24)34-14-18(2)21-5-6-23(31)27-22(29(42)32-3)7-10-33-28(21)27/h5-7,10,13,15-18,20H,4,8-9,11-12,14H2,1-3H3,(H,32,42)(H,34,37,38)(H,35,36,39)/t18-/m1/s1
InChIKeyNAEFRUCQXBKSOH-GOSISDBHSA-N
MW571.66 g/mol
LogP4.01
Rot. Bonds9

About 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide

5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (PubChem CID 121440533) has the molecular formula C30H34FN9O2 and a molecular weight of 571.66 g/mol. Its IUPAC name is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
PubChem CID121440533
Molecular FormulaC30H34FN9O2
Molecular Weight571.66 g/mol
Exact Mass571.28
IUPAC Name5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide
SMILESCCC(=O)N1CCC(Nc2ncc(-c3cc(NC[C@@H](C)c4ccc(F)c5c(C(=O)NC)ccnc45)ncn3)cn2)CC1
InChIInChI=1S/C30H34FN9O2/c1-4-26(41)40-11-8-20(9-12-40)39-30-35-15-19(16-36-30)24-13-25(38-17-37-24)34-14-18(2)21-5-6-23(31)27-22(29(42)32-3)7-10-33-28(21)27/h5-7,10,13,15-18,20H,4,8-9,11-12,14H2,1-3H3,(H,32,42)(H,34,37,38)(H,35,36,39)/t18-/m1/s1
InChIKeyNAEFRUCQXBKSOH-GOSISDBHSA-N
XLogP4.01
TPSA137.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The IUPAC name of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide (CID 121440533) is 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is CCC(=O)N1CCC(Nc2ncc(-c3cc(NC[C@@H](C)c4ccc(F)c5c(C(=O)NC)ccnc45)ncn3)cn2)CC1.
What is the InChIKey of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
The InChIKey is NAEFRUCQXBKSOH-GOSISDBHSA-N. The full InChI is InChI=1S/C30H34FN9O2/c1-4-26(41)40-11-8-20(9-12-40)39-30-35-15-19(16-36-30)24-13-25(38-17-37-24)34-14-18(2)21-5-6-23(31)27-22(29(42)32-3)7-10-33-28(21)27/h5-7,10,13,15-18,20H,4,8-9,11-12,14H2,1-3H3,(H,32,42)(H,34,37,38)(H,35,36,39)/t18-/m1/s1.
What are the key properties of 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide?
5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-8-[(2S)-1-[[6-[2-[(1-propanoylpiperidin-4-yl)amino]pyrimidin-5-yl]pyrimidin-4-yl]amino]propan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 121440533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).