5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C25H32N8O2 — CID 24821403

IUPAC5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CNC[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)c(OC)c1
InChIInChI=1S/C25H32N8O2/c1-32-15-18(12-29-32)21-14-30-33-24(26)9-22(31-25(21)33)16-4-6-19(28-11-16)13-27-10-17-5-7-20(34-2)8-23(17)35-3/h5,7-9,12,14-16,19,27-28H,4,6,10-11,13,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyVSDVDMPDQZFJRK-LPHOPBHVSA-N
MW476.59 g/mol
LogP2.35
Rot. Bonds8

About 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24821403) has the molecular formula C25H32N8O2 and a molecular weight of 476.59 g/mol. Its IUPAC name is 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID24821403
Molecular FormulaC25H32N8O2
Molecular Weight476.59 g/mol
Exact Mass476.26
IUPAC Name5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(CNC[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)c(OC)c1
InChIInChI=1S/C25H32N8O2/c1-32-15-18(12-29-32)21-14-30-33-24(26)9-22(31-25(21)33)16-4-6-19(28-11-16)13-27-10-17-5-7-20(34-2)8-23(17)35-3/h5,7-9,12,14-16,19,27-28H,4,6,10-11,13,26H2,1-3H3/t16-,19-/m0/s1
InChIKeyVSDVDMPDQZFJRK-LPHOPBHVSA-N
XLogP2.35
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 24821403) is 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(CNC[C@@H]2CC[C@H](c3cc(N)n4ncc(-c5cnn(C)c5)c4n3)CN2)c(OC)c1.
What is the InChIKey of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is VSDVDMPDQZFJRK-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H32N8O2/c1-32-15-18(12-29-32)21-14-30-33-24(26)9-22(31-25(21)33)16-4-6-19(28-11-16)13-27-10-17-5-7-20(34-2)8-23(17)35-3/h5,7-9,12,14-16,19,27-28H,4,6,10-11,13,26H2,1-3H3/t16-,19-/m0/s1.
What are the key properties of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 476.59 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24821403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).