1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

C29H33FN10O2 — CID 69295418

IUPAC1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC1N=Cc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cn[nH]c4)c3)c(=O)[nH]c2N1C(C)C
InChIInChI=1S/C29H33FN10O2/c1-15(2)40-24-17(11-33-27(40)31-6)9-19(25(41)39-24)16-7-8-20(30)21(10-16)36-28(42)37-22-14-32-26(29(3,4)5)38-23(22)18-12-34-35-13-18/h7-15,27,31H,1-6H3,(H,34,35)(H,39,41)(H2,36,37,42)
InChIKeyMWEYJABFRUQWMR-UHFFFAOYSA-N
MW572.65 g/mol
LogP4.45
Rot. Bonds6

About 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea

1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 69295418) has the molecular formula C29H33FN10O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
PubChem CID69295418
Molecular FormulaC29H33FN10O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Name1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC1N=Cc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cn[nH]c4)c3)c(=O)[nH]c2N1C(C)C
InChIInChI=1S/C29H33FN10O2/c1-15(2)40-24-17(11-33-27(40)31-6)9-19(25(41)39-24)16-7-8-20(30)21(10-16)36-28(42)37-22-14-32-26(29(3,4)5)38-23(22)18-12-34-35-13-18/h7-15,27,31H,1-6H3,(H,34,35)(H,39,41)(H2,36,37,42)
InChIKeyMWEYJABFRUQWMR-UHFFFAOYSA-N
XLogP4.45
TPSA156.08 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea (CID 69295418) is 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is CNC1N=Cc2cc(-c3ccc(F)c(NC(=O)Nc4cnc(C(C)(C)C)nc4-c4cn[nH]c4)c3)c(=O)[nH]c2N1C(C)C.
What is the InChIKey of 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is MWEYJABFRUQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN10O2/c1-15(2)40-24-17(11-33-27(40)31-6)9-19(25(41)39-24)16-7-8-20(30)21(10-16)36-28(42)37-22-14-32-26(29(3,4)5)38-23(22)18-12-34-35-13-18/h7-15,27,31H,1-6H3,(H,34,35)(H,39,41)(H2,36,37,42).
What are the key properties of 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea?
1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 572.65 g/mol, XLogP of 4.45, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-4-(1H-pyrazol-4-yl)pyrimidin-5-yl]-3-[2-fluoro-5-[2-(methylamino)-7-oxo-1-propan-2-yl-2,8-dihydropyrido[2,3-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 69295418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).