1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

C25H35N9O — CID 146448865

IUPAC1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C25H35N9O/c1-15(2)24(35)33-13-17(4)34(18(5)14-33)25-28-11-20-23(29-25)22(31-30-20)19-6-7-21(27-10-19)32-9-8-26-16(3)12-32/h6-7,10-11,15-18,26H,8-9,12-14H2,1-5H3,(H,30,31)/t16-,17-,18+/m1/s1
InChIKeyQXRCZGTZEWEMCZ-KURKYZTESA-N
MW477.62 g/mol
LogP2.29
Rot. Bonds4

About 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one

1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 146448865) has the molecular formula C25H35N9O and a molecular weight of 477.62 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID146448865
Molecular FormulaC25H35N9O
Molecular Weight477.62 g/mol
Exact Mass477.30
IUPAC Name1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIInChI=1S/C25H35N9O/c1-15(2)24(35)33-13-17(4)34(18(5)14-33)25-28-11-20-23(29-25)22(31-30-20)19-6-7-21(27-10-19)32-9-8-26-16(3)12-32/h6-7,10-11,15-18,26H,8-9,12-14H2,1-5H3,(H,30,31)/t16-,17-,18+/m1/s1
InChIKeyQXRCZGTZEWEMCZ-KURKYZTESA-N
XLogP2.29
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one (CID 146448865) is 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is QXRCZGTZEWEMCZ-KURKYZTESA-N. The full InChI is InChI=1S/C25H35N9O/c1-15(2)24(35)33-13-17(4)34(18(5)14-33)25-28-11-20-23(29-25)22(31-30-20)19-6-7-21(27-10-19)32-9-8-26-16(3)12-32/h6-7,10-11,15-18,26H,8-9,12-14H2,1-5H3,(H,30,31)/t16-,17-,18+/m1/s1.
What are the key properties of 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one?
1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 477.62 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethyl-4-[3-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 146448865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).