[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

C26H29ClN6O3 — CID 69322785

IUPAC[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H29ClN6O3/c27-20-3-1-2-18(12-20)16-29-24-4-6-28-26(31-24)30-21-13-19(25(35)33-7-5-23(34)17-33)14-22(15-21)32-8-10-36-11-9-32/h1-4,6,12-15,23,34H,5,7-11,16-17H2,(H2,28,29,30,31)/t23-/m1/s1
InChIKeyOQFKSTNSTNUBBZ-HSZRJFAPSA-N
MW509.01 g/mol
LogP3.53
Rot. Bonds7

About [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone

[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 69322785) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID69322785
Molecular FormulaC26H29ClN6O3
Molecular Weight509.01 g/mol
Exact Mass508.20
IUPAC Name[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H29ClN6O3/c27-20-3-1-2-18(12-20)16-29-24-4-6-28-26(31-24)30-21-13-19(25(35)33-7-5-23(34)17-33)14-22(15-21)32-8-10-36-11-9-32/h1-4,6,12-15,23,34H,5,7-11,16-17H2,(H2,28,29,30,31)/t23-/m1/s1
InChIKeyOQFKSTNSTNUBBZ-HSZRJFAPSA-N
XLogP3.53
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Bisanilinopyrimidine, 9l
CID 70702159
Bisanilinopyrimidine, 9a
CID 70702148
Bisanilinopyrimidine, 9c
CID 70702150
6-(2,6-dichlorophenyl)-2-(4-(2,3-dihydroxypropylamino)phenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 9805421
DYRKs-IN-1
CID 70370554
N-{4-Methyl-3-[2-(1-propyl-piperidin-4-yloxy)-pyrimidin-4-ylamino]-phenyl}-3-morpholin-4-yl-benzamide
CID 44395051
4-[(3-Chlorobenzyl)amino]-2-[(4-morpholin-4-ylphenyl)amino]pyrimidine-5-carboxamide
CID 44561017
2,6-dichloro-N-[2-[[2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-4-pyridinyl]benzamide
CID 118720009
6-[2-chloro-4-(4-methyl-2-oxo-1-pyridinyl)phenyl]-2-(methylamino)-8-[[(2R)-morpholin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 127051549
6-[2-chloro-4-(3-ethyl-2-oxo-1-pyridinyl)phenyl]-2-(methylamino)-8-[[(2R)-morpholin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 127052177
3-chloro-N-[1-[4-(2-methylanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145961230
3-chloro-N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145962766

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone (CID 69322785) is [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1cc(Nc2nccc(NCc3cccc(Cl)c3)n2)cc(N2CCOCC2)c1)N1CC[C@@H](O)C1.
What is the InChIKey of [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is OQFKSTNSTNUBBZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c27-20-3-1-2-18(12-20)16-29-24-4-6-28-26(31-24)30-21-13-19(25(35)33-7-5-23(34)17-33)14-22(15-21)32-8-10-36-11-9-32/h1-4,6,12-15,23,34H,5,7-11,16-17H2,(H2,28,29,30,31)/t23-/m1/s1.
What are the key properties of [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone?
[3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 509.01 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[(3-chlorophenyl)methylamino]pyrimidin-2-yl]amino]-5-morpholin-4-ylphenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 69322785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).