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

C22H21ClFN7O2 — CID 130356715

IUPAC(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@H](C)F)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H21ClFN7O2/c1-12(24)18-10-33-22(32)31(18)20-16-7-8-25-19(16)28-21(29-20)27-13(2)17-9-30(11-26-17)15-5-3-14(23)4-6-15/h3-9,11-13,18H,10H2,1-2H3,(H2,25,27,28,29)/t12-,13-,18+/m0/s1
InChIKeyJZZYEUNYLVHGAO-ZJNRKIDTSA-N
MW469.91 g/mol
LogP4.65
Rot. Bonds6

About (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (PubChem CID 130356715) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
PubChem CID130356715
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name(4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@H](C)F)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H21ClFN7O2/c1-12(24)18-10-33-22(32)31(18)20-16-7-8-25-19(16)28-21(29-20)27-13(2)17-9-30(11-26-17)15-5-3-14(23)4-6-15/h3-9,11-13,18H,10H2,1-2H3,(H2,25,27,28,29)/t12-,13-,18+/m0/s1
InChIKeyJZZYEUNYLVHGAO-ZJNRKIDTSA-N
XLogP4.65
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one (CID 130356715) is (4R)-3-[2-[[(1S)-1-[1-(4-chlorophenyl)imidazol-4-yl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@H](C)F)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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one?
The InChIKey is JZZYEUNYLVHGAO-ZJNRKIDTSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-12(24)18-10-33-22(32)31(18)20-16-7-8-25-19(16)28-21(29-20)27-13(2)17-9-30(11-26-17)15-5-3-14(23)4-6-15/h3-9,11-13,18H,10H2,1-2H3,(H2,25,27,28,29)/t12-,13-,18+/m0/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-[(1S)-1-fluoroethyl]-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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one has a molecular weight of 469.91 g/mol, XLogP of 4.65, 6 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-[(1S)-1-fluoroethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 130356715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).