8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

C33H38FN7O2 — CID 123372979

IUPAC8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCCC(C)(CNc1cc(-c2ccc(CC3CCN(C(C)=O)CC3)nc2)ncn1)c1ccc(F)c2c(C(=O)NC)ccnc12
InChIInChI=1S/C33H38FN7O2/c1-5-33(3,26-8-9-27(34)30-25(32(43)35-4)10-13-36-31(26)30)19-38-29-17-28(39-20-40-29)23-6-7-24(37-18-23)16-22-11-14-41(15-12-22)21(2)42/h6-10,13,17-18,20,22H,5,11-12,14-16,19H2,1-4H3,(H,35,43)(H,38,39,40)
InChIKeyMASIVNSDMMYHRB-UHFFFAOYSA-N
MW583.71 g/mol
LogP5.17
Rot. Bonds9

About 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide

8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (PubChem CID 123372979) has the molecular formula C33H38FN7O2 and a molecular weight of 583.71 g/mol. Its IUPAC name is 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
PubChem CID123372979
Molecular FormulaC33H38FN7O2
Molecular Weight583.71 g/mol
Exact Mass583.31
IUPAC Name8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide
SMILESCCC(C)(CNc1cc(-c2ccc(CC3CCN(C(C)=O)CC3)nc2)ncn1)c1ccc(F)c2c(C(=O)NC)ccnc12
InChIInChI=1S/C33H38FN7O2/c1-5-33(3,26-8-9-27(34)30-25(32(43)35-4)10-13-36-31(26)30)19-38-29-17-28(39-20-40-29)23-6-7-24(37-18-23)16-22-11-14-41(15-12-22)21(2)42/h6-10,13,17-18,20,22H,5,11-12,14-16,19H2,1-4H3,(H,35,43)(H,38,39,40)
InChIKeyMASIVNSDMMYHRB-UHFFFAOYSA-N
XLogP5.17
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.71
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The IUPAC name of 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide (CID 123372979) is 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The canonical SMILES for 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is CCC(C)(CNc1cc(-c2ccc(CC3CCN(C(C)=O)CC3)nc2)ncn1)c1ccc(F)c2c(C(=O)NC)ccnc12.
What is the InChIKey of 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
The InChIKey is MASIVNSDMMYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O2/c1-5-33(3,26-8-9-27(34)30-25(32(43)35-4)10-13-36-31(26)30)19-38-29-17-28(39-20-40-29)23-6-7-24(37-18-23)16-22-11-14-41(15-12-22)21(2)42/h6-10,13,17-18,20,22H,5,11-12,14-16,19H2,1-4H3,(H,35,43)(H,38,39,40).
What are the key properties of 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide?
8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-[6-[(1-acetylpiperidin-4-yl)methyl]-3-pyridinyl]pyrimidin-4-yl]amino]-2-methylbutan-2-yl]-5-fluoro-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 123372979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).