(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

C21H20ClN7O2 — CID 130356772

IUPAC(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(N2C(=O)OC[C@H]2C)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H20ClN7O2/c1-12-10-31-21(30)29(12)19-16-7-8-23-18(16)26-20(27-19)25-13(2)17-9-28(11-24-17)15-5-3-14(22)4-6-15/h3-9,11-13H,10H2,1-2H3,(H2,23,25,26,27)/t12-,13+/m1/s1
InChIKeyBXUVEMUBNDGQQD-OLZOCXBDSA-N
MW437.89 g/mol
LogP4.32
Rot. Bonds5

About (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 130356772) has the molecular formula C21H20ClN7O2 and a molecular weight of 437.89 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID130356772
Molecular FormulaC21H20ClN7O2
Molecular Weight437.89 g/mol
Exact Mass437.14
IUPAC Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(N2C(=O)OC[C@H]2C)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C21H20ClN7O2/c1-12-10-31-21(30)29(12)19-16-7-8-23-18(16)26-20(27-19)25-13(2)17-9-28(11-24-17)15-5-3-14(22)4-6-15/h3-9,11-13H,10H2,1-2H3,(H2,23,25,26,27)/t12-,13+/m1/s1
InChIKeyBXUVEMUBNDGQQD-OLZOCXBDSA-N
XLogP4.32
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one (CID 130356772) is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is C[C@H](Nc1nc(N2C(=O)OC[C@H]2C)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is BXUVEMUBNDGQQD-OLZOCXBDSA-N. The full InChI is InChI=1S/C21H20ClN7O2/c1-12-10-31-21(30)29(12)19-16-7-8-23-18(16)26-20(27-19)25-13(2)17-9-28(11-24-17)15-5-3-14(22)4-6-15/h3-9,11-13H,10H2,1-2H3,(H2,23,25,26,27)/t12-,13+/m1/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 437.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130356772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).