[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone

C22H26N6O — CID 11596252

IUPAC[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESNC1(C(=O)N2CCCC2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H26N6O/c23-22(21(29)28-12-4-7-18(28)16-5-2-1-3-6-16)9-13-27(14-10-22)20-17-8-11-24-19(17)25-15-26-20/h1-3,5-6,8,11,15,18H,4,7,9-10,12-14,23H2,(H,24,25,26)
InChIKeyRXTQNDHDLSOXJM-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.62
Rot. Bonds3

About [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone

[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone (PubChem CID 11596252) has the molecular formula C22H26N6O and a molecular weight of 390.49 g/mol. Its IUPAC name is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
PubChem CID11596252
Molecular FormulaC22H26N6O
Molecular Weight390.49 g/mol
Exact Mass390.22
IUPAC Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone
SMILESNC1(C(=O)N2CCCC2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H26N6O/c23-22(21(29)28-12-4-7-18(28)16-5-2-1-3-6-16)9-13-27(14-10-22)20-17-8-11-24-19(17)25-15-26-20/h1-3,5-6,8,11,15,18H,4,7,9-10,12-14,23H2,(H,24,25,26)
InChIKeyRXTQNDHDLSOXJM-UHFFFAOYSA-N
XLogP2.62
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone (CID 11596252) is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone is NC1(C(=O)N2CCCC2c2ccccc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone?
The InChIKey is RXTQNDHDLSOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O/c23-22(21(29)28-12-4-7-18(28)16-5-2-1-3-6-16)9-13-27(14-10-22)20-17-8-11-24-19(17)25-15-26-20/h1-3,5-6,8,11,15,18H,4,7,9-10,12-14,23H2,(H,24,25,26).
What are the key properties of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone?
[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone has a molecular weight of 390.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(2-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 11596252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).