4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid

C24H29N5O2 — CID 137357984

IUPAC4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid
SMILESCc1cc(CCCN2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C24H29N5O2/c1-16-14-17(6-7-18(16)24(30)31)4-2-11-28-12-3-5-21-20(28)9-13-29(21)23-19-8-10-25-22(19)26-15-27-23/h6-8,10,14-15,20-21H,2-5,9,11-13H2,1H3,(H,30,31)(H,25,26,27)/t20-,21-/m1/s1
InChIKeyHHHOSFQTQLTXOZ-NHCUHLMSSA-N
MW419.53 g/mol
LogP3.64
Rot. Bonds6

About 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid

4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid (PubChem CID 137357984) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid
PubChem CID137357984
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid
SMILESCc1cc(CCCN2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)ccc1C(=O)O
InChIInChI=1S/C24H29N5O2/c1-16-14-17(6-7-18(16)24(30)31)4-2-11-28-12-3-5-21-20(28)9-13-29(21)23-19-8-10-25-22(19)26-15-27-23/h6-8,10,14-15,20-21H,2-5,9,11-13H2,1H3,(H,30,31)(H,25,26,27)/t20-,21-/m1/s1
InChIKeyHHHOSFQTQLTXOZ-NHCUHLMSSA-N
XLogP3.64
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid (CID 137357984) is 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid is Cc1cc(CCCN2CCC[C@@H]3[C@H]2CCN3c2ncnc3[nH]ccc23)ccc1C(=O)O.
What is the InChIKey of 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid?
The InChIKey is HHHOSFQTQLTXOZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16-14-17(6-7-18(16)24(30)31)4-2-11-28-12-3-5-21-20(28)9-13-29(21)23-19-8-10-25-22(19)26-15-27-23/h6-8,10,14-15,20-21H,2-5,9,11-13H2,1H3,(H,30,31)(H,25,26,27)/t20-,21-/m1/s1.
What are the key properties of 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid?
4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid has a molecular weight of 419.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]propyl]-2-methylbenzoic acid is sourced from PubChem (CID 137357984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).