N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide

C32H37N7O4 — CID 73227849

IUPACN-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1)C1CC1
InChIInChI=1S/C32H37N7O4/c40-21-27(41)19-39-20-28(30(37-39)23-6-8-25(9-7-23)34-31(42)24-4-5-24)29-10-12-33-32(36-29)35-26-3-1-2-22(18-26)11-13-38-14-16-43-17-15-38/h1-3,6-10,12,18,20,24,27,40-41H,4-5,11,13-17,19,21H2,(H,34,42)(H,33,35,36)
InChIKeyPVSMHNRJMFQDNF-UHFFFAOYSA-N
MW583.69 g/mol
LogP3.33
Rot. Bonds12

About N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide

N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide (PubChem CID 73227849) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide
PubChem CID73227849
Molecular FormulaC32H37N7O4
Molecular Weight583.69 g/mol
Exact Mass583.29
IUPAC NameN-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide
SMILESO=C(Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1)C1CC1
InChIInChI=1S/C32H37N7O4/c40-21-27(41)19-39-20-28(30(37-39)23-6-8-25(9-7-23)34-31(42)24-4-5-24)29-10-12-33-32(36-29)35-26-3-1-2-22(18-26)11-13-38-14-16-43-17-15-38/h1-3,6-10,12,18,20,24,27,40-41H,4-5,11,13-17,19,21H2,(H,34,42)(H,33,35,36)
InChIKeyPVSMHNRJMFQDNF-UHFFFAOYSA-N
XLogP3.33
TPSA137.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]-3-(4-nitrophenyl)pyrazol-1-yl]ethanol
CID 69307399
[4-[1-(2-hydroxyethyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]-2-methylphenyl]urea
CID 69120069
3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea
CID 91228601
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]cyclohexanecarboxamide
CID 159909500
2-fluoro-N-[3-[5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]benzamide
CID 67006303
(2S)-2-morpholin-4-yl-N-[4-[2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-3-phenylpropanamide
CID 10460537
N-[3-amino-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]oxolane-3-carboxamide
CID 145490189
N-[4-[2-(3-chloro-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69024259
[[1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]anilino]-1-oxo-3-phenylpropan-2-yl]amino]carbamic acid
CID 174579818
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 59777022
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
4-[[4-(4-fluorophenyl)-5-methylsulfanylpyrimidin-2-yl]amino]-N-[3-(morpholin-4-ylmethyl)phenyl]benzamide
CID 134541765

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide (CID 73227849) is N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide is O=C(Nc1ccc(-c2nn(CC(O)CO)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1)C1CC1.
What is the InChIKey of N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is PVSMHNRJMFQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c40-21-27(41)19-39-20-28(30(37-39)23-6-8-25(9-7-23)34-31(42)24-4-5-24)29-10-12-33-32(36-29)35-26-3-1-2-22(18-26)11-13-38-14-16-43-17-15-38/h1-3,6-10,12,18,20,24,27,40-41H,4-5,11,13-17,19,21H2,(H,34,42)(H,33,35,36).
What are the key properties of N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide?
N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 583.69 g/mol, XLogP of 3.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,3-dihydroxypropyl)-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 73227849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).