[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C23H27N7O4 — CID 142498447

IUPAC[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4[nH]ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H27N7O4/c1-32-17-9-15(10-18(33-2)20(17)34-3)29-11-19(25-13-29)26-22-16-6-7-24-21(16)27-23(28-22)30-8-4-5-14(30)12-31/h6-7,9-11,13-14,31H,4-5,8,12H2,1-3H3,(H2,24,26,27,28)/t14-/m1/s1
InChIKeyYATICPBVDBDXQN-CQSZACIVSA-N
MW465.51 g/mol
LogP2.87
Rot. Bonds8

About [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498447) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498447
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Name[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4[nH]ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C23H27N7O4/c1-32-17-9-15(10-18(33-2)20(17)34-3)29-11-19(25-13-29)26-22-16-6-7-24-21(16)27-23(28-22)30-8-4-5-14(30)12-31/h6-7,9-11,13-14,31H,4-5,8,12H2,1-3H3,(H2,24,26,27,28)/t14-/m1/s1
InChIKeyYATICPBVDBDXQN-CQSZACIVSA-N
XLogP2.87
TPSA122.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498447) is [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@@H]4CO)nc4[nH]ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is YATICPBVDBDXQN-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-32-17-9-15(10-18(33-2)20(17)34-3)29-11-19(25-13-29)26-22-16-6-7-24-21(16)27-23(28-22)30-8-4-5-14(30)12-31/h6-7,9-11,13-14,31H,4-5,8,12H2,1-3H3,(H2,24,26,27,28)/t14-/m1/s1.
What are the key properties of [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 465.51 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).