1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

C22H29N7O2 — CID 51355348

IUPAC1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIInChI=1S/C22H29N7O2/c1-5-17-13-31-12-11-29(17)21-19-18(14(3)27-28(19)4)25-20(26-21)15-7-9-16(10-8-15)24-22(30)23-6-2/h7-10,17H,5-6,11-13H2,1-4H3,(H2,23,24,30)/t17-/m0/s1
InChIKeyUOSMQIZUJQHAMW-KRWDZBQOSA-N
MW423.52 g/mol
LogP3.10
Rot. Bonds5

About 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea

1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (PubChem CID 51355348) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
PubChem CID51355348
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1
InChIInChI=1S/C22H29N7O2/c1-5-17-13-31-12-11-29(17)21-19-18(14(3)27-28(19)4)25-20(26-21)15-7-9-16(10-8-15)24-22(30)23-6-2/h7-10,17H,5-6,11-13H2,1-4H3,(H2,23,24,30)/t17-/m0/s1
InChIKeyUOSMQIZUJQHAMW-KRWDZBQOSA-N
XLogP3.10
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

At-9283
CID 135398495
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 24
CID 44233639
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(morpholin-4-yl)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25074313
Wye-354
CID 44219749
1-methyl-3-(4-(4-morpholino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44232918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea (CID 51355348) is 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(n2)c(C)nn3C)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
The InChIKey is UOSMQIZUJQHAMW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-5-17-13-31-12-11-29(17)21-19-18(14(3)27-28(19)4)25-20(26-21)15-7-9-16(10-8-15)24-22(30)23-6-2/h7-10,17H,5-6,11-13H2,1-4H3,(H2,23,24,30)/t17-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea?
1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea has a molecular weight of 423.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-[(3S)-3-ethylmorpholin-4-yl]-1,3-dimethylpyrazolo[4,5-d]pyrimidin-5-yl]phenyl]urea is sourced from PubChem (CID 51355348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).