4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine

C22H21N7O — CID 24890272

IUPAC4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
SMILESc1cc(N2CCc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)ccn1
InChIInChI=1S/C22H21N7O/c1-2-18-19(25-14-24-18)13-15(1)20-17-5-8-29(16-3-6-23-7-4-16)21(17)27-22(26-20)28-9-11-30-12-10-28/h1-4,6-7,13-14H,5,8-12H2,(H,24,25)
InChIKeyKNXLROPQNFNDQQ-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.95
Rot. Bonds3

About 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine

4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine (PubChem CID 24890272) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
PubChem CID24890272
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
SMILESc1cc(N2CCc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)ccn1
InChIInChI=1S/C22H21N7O/c1-2-18-19(25-14-24-18)13-15(1)20-17-5-8-29(16-3-6-23-7-4-16)21(17)27-22(26-20)28-9-11-30-12-10-28/h1-4,6-7,13-14H,5,8-12H2,(H,24,25)
InChIKeyKNXLROPQNFNDQQ-UHFFFAOYSA-N
XLogP2.95
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine (CID 24890272) is 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine is c1cc(N2CCc3c(-c4ccc5nc[nH]c5c4)nc(N4CCOCC4)nc32)ccn1.
What is the InChIKey of 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?
The InChIKey is KNXLROPQNFNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-2-18-19(25-14-24-18)13-15(1)20-17-5-8-29(16-3-6-23-7-4-16)21(17)27-22(26-20)28-9-11-30-12-10-28/h1-4,6-7,13-14H,5,8-12H2,(H,24,25).
What are the key properties of 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine?
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine has a molecular weight of 399.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 24890272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).