[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone

C25H32N10O — CID 146448882

IUPAC[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C[C@@H]6C[C@H]5CN6C(=O)N5CCCC5)nc34)cn2)CCN1
InChIInChI=1S/C25H32N10O/c1-16-13-33(9-6-26-16)21-5-4-17(11-27-21)22-23-20(30-31-22)12-28-24(29-23)34-14-19-10-18(34)15-35(19)25(36)32-7-2-3-8-32/h4-5,11-12,16,18-19,26H,2-3,6-10,13-15H2,1H3,(H,30,31)/t16-,18+,19+/m1/s1
InChIKeyUULQQIFEUCUZMY-NEWSRXKRSA-N
MW488.60 g/mol
LogP1.69
Rot. Bonds3

About [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone

[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 146448882) has the molecular formula C25H32N10O and a molecular weight of 488.60 g/mol. Its IUPAC name is [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID146448882
Molecular FormulaC25H32N10O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C[C@@H]6C[C@H]5CN6C(=O)N5CCCC5)nc34)cn2)CCN1
InChIInChI=1S/C25H32N10O/c1-16-13-33(9-6-26-16)21-5-4-17(11-27-21)22-23-20(30-31-22)12-28-24(29-23)34-14-19-10-18(34)15-35(19)25(36)32-7-2-3-8-32/h4-5,11-12,16,18-19,26H,2-3,6-10,13-15H2,1H3,(H,30,31)/t16-,18+,19+/m1/s1
InChIKeyUULQQIFEUCUZMY-NEWSRXKRSA-N
XLogP1.69
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone (CID 146448882) is [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C[C@@H]6C[C@H]5CN6C(=O)N5CCCC5)nc34)cn2)CCN1.
What is the InChIKey of [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UULQQIFEUCUZMY-NEWSRXKRSA-N. The full InChI is InChI=1S/C25H32N10O/c1-16-13-33(9-6-26-16)21-5-4-17(11-27-21)22-23-20(30-31-22)12-28-24(29-23)34-14-19-10-18(34)15-35(19)25(36)32-7-2-3-8-32/h4-5,11-12,16,18-19,26H,2-3,6-10,13-15H2,1H3,(H,30,31)/t16-,18+,19+/m1/s1.
What are the key properties of [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone?
[(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 488.60 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146448882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).