N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

C28H32N6O2 — CID 57431806

IUPACN-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C28H32N6O2/c1-18(2)34-17-23-25(27(34)36)31-28(33-15-14-22(16-33)29-19(3)35)32-26(23)30-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyFZKIGBASZIKYCO-UHFFFAOYSA-N
MW484.60 g/mol
LogP3.76
Rot. Bonds7

About N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide

N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 57431806) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID57431806
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)C1
InChIInChI=1S/C28H32N6O2/c1-18(2)34-17-23-25(27(34)36)31-28(33-15-14-22(16-33)29-19(3)35)32-26(23)30-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyFZKIGBASZIKYCO-UHFFFAOYSA-N
XLogP3.76
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide (CID 57431806) is N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2nc(NC(c3ccccc3)c3ccccc3)c3c(n2)C(=O)N(C(C)C)C3)C1.
What is the InChIKey of N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is FZKIGBASZIKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18(2)34-17-23-25(27(34)36)31-28(33-15-14-22(16-33)29-19(3)35)32-26(23)30-24(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,18,22,24H,14-17H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide?
N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 484.60 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(benzhydrylamino)-7-oxo-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 57431806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).