[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone

C26H34N10O — CID 146478799

IUPAC[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C6CCC5CN(C(=O)N5CCCC5)C6)nc34)cn2)CCN1
InChIInChI=1S/C26H34N10O/c1-17-14-34(11-8-27-17)22-7-4-18(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-19-5-6-20(36)16-35(15-19)26(37)33-9-2-3-10-33/h4,7,12-13,17,19-20,27H,2-3,5-6,8-11,14-16H2,1H3,(H,31,32)/t17-,19?,20?/m1/s1
InChIKeyIBFOEKVVIDNTDF-QHGAOEGBSA-N
MW502.63 g/mol
LogP2.08
Rot. Bonds3

About [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone

[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 146478799) has the molecular formula C26H34N10O and a molecular weight of 502.63 g/mol. Its IUPAC name is [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID146478799
Molecular FormulaC26H34N10O
Molecular Weight502.63 g/mol
Exact Mass502.29
IUPAC Name[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone
SMILESC[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C6CCC5CN(C(=O)N5CCCC5)C6)nc34)cn2)CCN1
InChIInChI=1S/C26H34N10O/c1-17-14-34(11-8-27-17)22-7-4-18(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-19-5-6-20(36)16-35(15-19)26(37)33-9-2-3-10-33/h4,7,12-13,17,19-20,27H,2-3,5-6,8-11,14-16H2,1H3,(H,31,32)/t17-,19?,20?/m1/s1
InChIKeyIBFOEKVVIDNTDF-QHGAOEGBSA-N
XLogP2.08
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone (CID 146478799) is [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone is C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5C6CCC5CN(C(=O)N5CCCC5)C6)nc34)cn2)CCN1.
What is the InChIKey of [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is IBFOEKVVIDNTDF-QHGAOEGBSA-N. The full InChI is InChI=1S/C26H34N10O/c1-17-14-34(11-8-27-17)22-7-4-18(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-19-5-6-20(36)16-35(15-19)26(37)33-9-2-3-10-33/h4,7,12-13,17,19-20,27H,2-3,5-6,8-11,14-16H2,1H3,(H,31,32)/t17-,19?,20?/m1/s1.
What are the key properties of [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone?
[8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 502.63 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 146478799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).