1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C28H30F2N8O2 — CID 71041450

IUPAC1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H30F2N8O2/c1-17-25(19-13-32-27(31)33-14-19)36-38(20-6-4-3-5-7-20)26(17)35-28(39)34-24-16-37(10-11-40-2)15-21(24)18-8-9-22(29)23(30)12-18/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,31,32,33)(H2,34,35,39)/t21-,24+/m0/s1
InChIKeyMQJISYWGUJWKDA-XUZZJYLKSA-N
MW548.60 g/mol
LogP3.73
Rot. Bonds8

About 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041450) has the molecular formula C28H30F2N8O2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71041450
Molecular FormulaC28H30F2N8O2
Molecular Weight548.60 g/mol
Exact Mass548.25
IUPAC Name1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C28H30F2N8O2/c1-17-25(19-13-32-27(31)33-14-19)36-38(20-6-4-3-5-7-20)26(17)35-28(39)34-24-16-37(10-11-40-2)15-21(24)18-8-9-22(29)23(30)12-18/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,31,32,33)(H2,34,35,39)/t21-,24+/m0/s1
InChIKeyMQJISYWGUJWKDA-XUZZJYLKSA-N
XLogP3.73
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea with MolForge

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Related Compounds

Tizaterkib
CID 129116690
Pyrrolidinyl urea derivative 3
CID 71040977
Pyrrolidinyl urea derivative 4
CID 71041118
Pyrrolidinyl urea derivative 5
CID 71041284
US10323022, Example 441
CID 71041443
US10323022, Example 511
CID 71041449
Pyrrolidinyl urea derivative 13
CID 71471488
Pyrrolidinyl urea derivative 11
CID 118128775
(1S,2R,5S)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)cyclohexan-1-amine
CID 127052288
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 168268870
N-butyl-4-[2-(4-fluorophenyl)-7-morpholino-pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-amine
CID 5275713
Isobutyl4-(7-amino-3-(4-(4-(2-methoxyethyl)piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenylcarbamate
CID 24856408

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041450) is 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnc(N)nc3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is MQJISYWGUJWKDA-XUZZJYLKSA-N. The full InChI is InChI=1S/C28H30F2N8O2/c1-17-25(19-13-32-27(31)33-14-19)36-38(20-6-4-3-5-7-20)26(17)35-28(39)34-24-16-37(10-11-40-2)15-21(24)18-8-9-22(29)23(30)12-18/h3-9,12-14,21,24H,10-11,15-16H2,1-2H3,(H2,31,32,33)(H2,34,35,39)/t21-,24+/m0/s1.
What are the key properties of 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 548.60 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-5-yl)-4-methyl-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).