(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one

C23H27ClN6O — CID 159270671

IUPAC(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1[C@@H](C)CC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1
InChIInChI=1S/C23H27ClN6O/c1-14(2)22-15(3)11-21(31)30(22)20-9-10-25-23(28-20)27-16(4)19-12-29(13-26-19)18-7-5-17(24)6-8-18/h5-10,12-16,22H,11H2,1-4H3,(H,25,27,28)/t15-,16-,22-/m0/s1
InChIKeyXBPJWIHSUJFHDN-WCJKSRRJSA-N
MW438.96 g/mol
LogP4.89
Rot. Bonds6

About (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one

(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one (PubChem CID 159270671) has the molecular formula C23H27ClN6O and a molecular weight of 438.96 g/mol. Its IUPAC name is (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one
PubChem CID159270671
Molecular FormulaC23H27ClN6O
Molecular Weight438.96 g/mol
Exact Mass438.19
IUPAC Name(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)[C@H]1[C@@H](C)CC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1
InChIInChI=1S/C23H27ClN6O/c1-14(2)22-15(3)11-21(31)30(22)20-9-10-25-23(28-20)27-16(4)19-12-29(13-26-19)18-7-5-17(24)6-8-18/h5-10,12-16,22H,11H2,1-4H3,(H,25,27,28)/t15-,16-,22-/m0/s1
InChIKeyXBPJWIHSUJFHDN-WCJKSRRJSA-N
XLogP4.89
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one (CID 159270671) is (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one is CC(C)[C@H]1[C@@H](C)CC(=O)N1c1ccnc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)cn2)n1.
What is the InChIKey of (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is XBPJWIHSUJFHDN-WCJKSRRJSA-N. The full InChI is InChI=1S/C23H27ClN6O/c1-14(2)22-15(3)11-21(31)30(22)20-9-10-25-23(28-20)27-16(4)19-12-29(13-26-19)18-7-5-17(24)6-8-18/h5-10,12-16,22H,11H2,1-4H3,(H,25,27,28)/t15-,16-,22-/m0/s1.
What are the key properties of (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one?
(4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 438.96 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]pyrimidin-4-yl]-4-methyl-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 159270671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).