1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C33H30FN9O2 — CID 69294472

IUPAC1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4ccc5ncccc5c4)ccc3F)c(=O)n(C)c2n1
InChIInChI=1S/C33H30FN9O2/c1-33(2,3)30-37-17-26(27(41-30)19-8-11-25-18(13-19)7-6-12-36-25)40-32(45)39-21-9-10-24(34)22(15-21)23-14-20-16-38-31(35-4)42-28(20)43(5)29(23)44/h6-17H,1-5H3,(H,35,38,42)(H2,39,40,45)
InChIKeyMKGOZHCMEDKNSC-UHFFFAOYSA-N
MW603.66 g/mol
LogP6.12
Rot. Bonds5

About 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69294472) has the molecular formula C33H30FN9O2 and a molecular weight of 603.66 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID69294472
Molecular FormulaC33H30FN9O2
Molecular Weight603.66 g/mol
Exact Mass603.25
IUPAC Name1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNc1ncc2cc(-c3cc(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4ccc5ncccc5c4)ccc3F)c(=O)n(C)c2n1
InChIInChI=1S/C33H30FN9O2/c1-33(2,3)30-37-17-26(27(41-30)19-8-11-25-18(13-19)7-6-12-36-25)40-32(45)39-21-9-10-24(34)22(15-21)23-14-20-16-38-31(35-4)42-28(20)43(5)29(23)44/h6-17H,1-5H3,(H,35,38,42)(H2,39,40,45)
InChIKeyMKGOZHCMEDKNSC-UHFFFAOYSA-N
XLogP6.12
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.66
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69294472) is 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNc1ncc2cc(-c3cc(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4ccc5ncccc5c4)ccc3F)c(=O)n(C)c2n1.
What is the InChIKey of 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is MKGOZHCMEDKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN9O2/c1-33(2,3)30-37-17-26(27(41-30)19-8-11-25-18(13-19)7-6-12-36-25)40-32(45)39-21-9-10-24(34)22(15-21)23-14-20-16-38-31(35-4)42-28(20)43(5)29(23)44/h6-17H,1-5H3,(H,35,38,42)(H2,39,40,45).
What are the key properties of 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 603.66 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-quinolin-6-ylpyrimidin-5-yl)-3-[4-fluoro-3-[8-methyl-2-(methylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69294472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).