(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol

C24H30ClN7O — CID 137447319

IUPAC(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol
SMILESCCN1C[C@H](C(C)C)N(c2ccnc(NC3(c4cn(-c5cccc(Cl)c5)cn4)CC3)n2)C1O
InChIInChI=1S/C24H30ClN7O/c1-4-30-13-19(16(2)3)32(23(30)33)21-8-11-26-22(28-21)29-24(9-10-24)20-14-31(15-27-20)18-7-5-6-17(25)12-18/h5-8,11-12,14-16,19,23,33H,4,9-10,13H2,1-3H3,(H,26,28,29)/t19-,23?/m1/s1
InChIKeyQFZMKAKNKGCYHN-HWYAHNCWSA-N
MW468.01 g/mol
LogP3.86
Rot. Bonds7

About (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol

(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol (PubChem CID 137447319) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol.

Molecular Properties

Compound Name(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol
PubChem CID137447319
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol
SMILESCCN1C[C@H](C(C)C)N(c2ccnc(NC3(c4cn(-c5cccc(Cl)c5)cn4)CC3)n2)C1O
InChIInChI=1S/C24H30ClN7O/c1-4-30-13-19(16(2)3)32(23(30)33)21-8-11-26-22(28-21)29-24(9-10-24)20-14-31(15-27-20)18-7-5-6-17(25)12-18/h5-8,11-12,14-16,19,23,33H,4,9-10,13H2,1-3H3,(H,26,28,29)/t19-,23?/m1/s1
InChIKeyQFZMKAKNKGCYHN-HWYAHNCWSA-N
XLogP3.86
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol?
The IUPAC name of (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol (CID 137447319) is (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol.
What is the SMILES notation for (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol?
The canonical SMILES for (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol is CCN1C[C@H](C(C)C)N(c2ccnc(NC3(c4cn(-c5cccc(Cl)c5)cn4)CC3)n2)C1O.
What is the InChIKey of (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol?
The InChIKey is QFZMKAKNKGCYHN-HWYAHNCWSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-4-30-13-19(16(2)3)32(23(30)33)21-8-11-26-22(28-21)29-24(9-10-24)20-14-31(15-27-20)18-7-5-6-17(25)12-18/h5-8,11-12,14-16,19,23,33H,4,9-10,13H2,1-3H3,(H,26,28,29)/t19-,23?/m1/s1.
What are the key properties of (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol?
(4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol has a molecular weight of 468.01 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[1-[1-(3-chlorophenyl)imidazol-4-yl]cyclopropyl]amino]pyrimidin-4-yl]-1-ethyl-4-propan-2-ylimidazolidin-2-ol is sourced from PubChem (CID 137447319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).