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

C21H24N6O — CID 11660816

IUPAC[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H24N6O/c22-21(20(28)27-10-6-15-3-1-2-4-16(15)13-27)7-11-26(12-8-21)19-17-5-9-23-18(17)24-14-25-19/h1-5,9,14H,6-8,10-13,22H2,(H,23,24,25)
InChIKeyCSTDSVVCQOQNIL-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.84
Rot. Bonds2

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

[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 11660816) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID11660816
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESNC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H24N6O/c22-21(20(28)27-10-6-15-3-1-2-4-16(15)13-27)7-11-26(12-8-21)19-17-5-9-23-18(17)24-14-25-19/h1-5,9,14H,6-8,10-13,22H2,(H,23,24,25)
InChIKeyCSTDSVVCQOQNIL-UHFFFAOYSA-N
XLogP1.84
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.84
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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 11660816) is [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is NC1(C(=O)N2CCc3ccccc3C2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is CSTDSVVCQOQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c22-21(20(28)27-10-6-15-3-1-2-4-16(15)13-27)7-11-26(12-8-21)19-17-5-9-23-18(17)24-14-25-19/h1-5,9,14H,6-8,10-13,22H2,(H,23,24,25).
What are the key properties of [4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 376.46 g/mol, XLogP of 1.84, 2 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]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 11660816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).