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

C32H33F2N9O3 — CID 86274302

IUPAC1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncc2)c1N1CCOCC1
InChIInChI=1S/C32H33F2N9O3/c1-3-36-32(44)40-31-28(42-13-15-45-16-14-42)30(37-20-9-11-35-12-10-20)38-29(39-31)27-22-7-5-6-8-26(22)43(41-27)19-23-24(33)17-21(46-4-2)18-25(23)34/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H3,35,36,37,38,39,40,44)
InChIKeyMMCMMTBSVJUFHW-UHFFFAOYSA-N
MW629.67 g/mol
LogP5.34
Rot. Bonds10

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

1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (PubChem CID 86274302) has the molecular formula C32H33F2N9O3 and a molecular weight of 629.67 g/mol. Its IUPAC name is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
PubChem CID86274302
Molecular FormulaC32H33F2N9O3
Molecular Weight629.67 g/mol
Exact Mass629.27
IUPAC Name1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncc2)c1N1CCOCC1
InChIInChI=1S/C32H33F2N9O3/c1-3-36-32(44)40-31-28(42-13-15-45-16-14-42)30(37-20-9-11-35-12-10-20)38-29(39-31)27-22-7-5-6-8-26(22)43(41-27)19-23-24(33)17-21(46-4-2)18-25(23)34/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H3,35,36,37,38,39,40,44)
InChIKeyMMCMMTBSVJUFHW-UHFFFAOYSA-N
XLogP5.34
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
4-(2-(4-(3-(Quinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy)ethyl)morpholine
CID 50997748
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 72202254
5-[2-(dimethylamino)ethoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]-N-pyridin-4-ylpyrimidin-4-amine
CID 72202696
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(6-(2-morpholinoethoxy)pyridin-3-yl)urea
CID 45488071
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
(R)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propan-1-one
CID 16036788
5-(2-morpholin-4-yl-2-oxoethoxy)-N-[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]quinazolin-4-amine
CID 16117218
(S)-1-morpholino-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propan-1-one
CID 16118034
1-[3-Tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-fluoro-4-(3-morpholin-4-ylpyrido[2,3-b]pyrazin-8-yl)oxyphenyl]urea
CID 44132532

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The IUPAC name of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea (CID 86274302) is 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea.
What is the SMILES notation for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The canonical SMILES for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is CCNC(=O)Nc1nc(-c2nn(Cc3c(F)cc(OCC)cc3F)c3ccccc23)nc(Nc2ccncc2)c1N1CCOCC1.
What is the InChIKey of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
The InChIKey is MMCMMTBSVJUFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N9O3/c1-3-36-32(44)40-31-28(42-13-15-45-16-14-42)30(37-20-9-11-35-12-10-20)38-29(39-31)27-22-7-5-6-8-26(22)43(41-27)19-23-24(33)17-21(46-4-2)18-25(23)34/h5-12,17-18H,3-4,13-16,19H2,1-2H3,(H3,35,36,37,38,39,40,44).
What are the key properties of 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea?
1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea has a molecular weight of 629.67 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-6-(pyridin-4-ylamino)pyrimidin-4-yl]-3-ethylurea is sourced from PubChem (CID 86274302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).