1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

C31H36F2N10O3 — CID 86567917

IUPAC1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc(Nc2ccncn2)c1N1CCOCC1
InChIInChI=1S/C31H36F2N10O3/c1-4-35-31(44)40-30-27(42-10-12-45-13-11-42)29(37-24-8-9-34-17-36-24)38-28(39-30)25-18(3)26(19-6-7-19)43(41-25)16-21-22(32)14-20(46-5-2)15-23(21)33/h8-9,14-15,17,19H,4-7,10-13,16H2,1-3H3,(H3,34,35,36,37,38,39,40,44)
InChIKeyHJSHAUNZZJVIHY-UHFFFAOYSA-N
MW634.69 g/mol
LogP4.76
Rot. Bonds11

About 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea

1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (PubChem CID 86567917) has the molecular formula C31H36F2N10O3 and a molecular weight of 634.69 g/mol. Its IUPAC name is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
PubChem CID86567917
Molecular FormulaC31H36F2N10O3
Molecular Weight634.69 g/mol
Exact Mass634.29
IUPAC Name1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc(Nc2ccncn2)c1N1CCOCC1
InChIInChI=1S/C31H36F2N10O3/c1-4-35-31(44)40-30-27(42-10-12-45-13-11-42)29(37-24-8-9-34-17-36-24)38-28(39-30)25-18(3)26(19-6-7-19)43(41-25)16-21-22(32)14-20(46-5-2)15-23(21)33/h8-9,14-15,17,19H,4-7,10-13,16H2,1-3H3,(H3,34,35,36,37,38,39,40,44)
InChIKeyHJSHAUNZZJVIHY-UHFFFAOYSA-N
XLogP4.76
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The IUPAC name of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (CID 86567917) is 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is CCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c(C3CC3)c2C)nc(Nc2ccncn2)c1N1CCOCC1.
What is the InChIKey of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The InChIKey is HJSHAUNZZJVIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N10O3/c1-4-35-31(44)40-30-27(42-10-12-45-13-11-42)29(37-24-8-9-34-17-36-24)38-28(39-30)25-18(3)26(19-6-7-19)43(41-25)16-21-22(32)14-20(46-5-2)15-23(21)33/h8-9,14-15,17,19H,4-7,10-13,16H2,1-3H3,(H3,34,35,36,37,38,39,40,44).
What are the key properties of 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea has a molecular weight of 634.69 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-morpholin-4-yl-6-(pyrimidin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is sourced from PubChem (CID 86567917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).