1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

C30H32F3N9O2 — CID 171091220

IUPAC1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1cc(-c2ccc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)c3nccn23)c2c(N)ncnc21
InChIInChI=1S/C30H32F3N9O2/c1-17(2)42-15-20(25-26(34)36-16-37-28(25)42)23-6-5-22(27-35-10-13-41(23)27)39-29(43)38-18-4-7-24(21(14-18)30(31,32)33)44-19-8-11-40(3)12-9-19/h4-7,10,13-17,19H,8-9,11-12H2,1-3H3,(H2,34,36,37)(H2,38,39,43)
InChIKeyNJNACLKAAGAFNQ-UHFFFAOYSA-N
MW607.64 g/mol
LogP6.04
Rot. Bonds6

About 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091220) has the molecular formula C30H32F3N9O2 and a molecular weight of 607.64 g/mol. Its IUPAC name is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID171091220
Molecular FormulaC30H32F3N9O2
Molecular Weight607.64 g/mol
Exact Mass607.26
IUPAC Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1cc(-c2ccc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)c3nccn23)c2c(N)ncnc21
InChIInChI=1S/C30H32F3N9O2/c1-17(2)42-15-20(25-26(34)36-16-37-28(25)42)23-6-5-22(27-35-10-13-41(23)27)39-29(43)38-18-4-7-24(21(14-18)30(31,32)33)44-19-8-11-40(3)12-9-19/h4-7,10,13-17,19H,8-9,11-12H2,1-3H3,(H2,34,36,37)(H2,38,39,43)
InChIKeyNJNACLKAAGAFNQ-UHFFFAOYSA-N
XLogP6.04
TPSA127.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 171091220) is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is CC(C)n1cc(-c2ccc(NC(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)c3nccn23)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is NJNACLKAAGAFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O2/c1-17(2)42-15-20(25-26(34)36-16-37-28(25)42)23-6-5-22(27-35-10-13-41(23)27)39-29(43)38-18-4-7-24(21(14-18)30(31,32)33)44-19-8-11-40(3)12-9-19/h4-7,10,13-17,19H,8-9,11-12H2,1-3H3,(H2,34,36,37)(H2,38,39,43).
What are the key properties of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 607.64 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)imidazo[1,2-a]pyridin-8-yl]-3-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).