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

C26H34N8O2 — CID 118131980

IUPAC5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNc1cc([C@H]2CC[C@@H](CNCc3ccc(OC)cc3OC)NC2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C26H34N8O2/c1-27-25-10-23(32-26-22(15-31-34(25)26)19-13-30-33(2)16-19)17-5-7-20(29-12-17)14-28-11-18-6-8-21(35-3)9-24(18)36-4/h6,8-10,13,15-17,20,27-29H,5,7,11-12,14H2,1-4H3/t17-,20-/m0/s1
InChIKeyOXZZBKSHYCEICM-PXNSSMCTSA-N
MW490.61 g/mol
LogP2.81
Rot. Bonds9

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

5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 118131980) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-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]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID118131980
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNc1cc([C@H]2CC[C@@H](CNCc3ccc(OC)cc3OC)NC2)nc2c(-c3cnn(C)c3)cnn12
InChIInChI=1S/C26H34N8O2/c1-27-25-10-23(32-26-22(15-31-34(25)26)19-13-30-33(2)16-19)17-5-7-20(29-12-17)14-28-11-18-6-8-21(35-3)9-24(18)36-4/h6,8-10,13,15-17,20,27-29H,5,7,11-12,14H2,1-4H3/t17-,20-/m0/s1
InChIKeyOXZZBKSHYCEICM-PXNSSMCTSA-N
XLogP2.81
TPSA102.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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]-N-methyl-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]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 118131980) is 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-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]-N-methyl-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]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CNc1cc([C@H]2CC[C@@H](CNCc3ccc(OC)cc3OC)NC2)nc2c(-c3cnn(C)c3)cnn12.
What is the InChIKey of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is OXZZBKSHYCEICM-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H34N8O2/c1-27-25-10-23(32-26-22(15-31-34(25)26)19-13-30-33(2)16-19)17-5-7-20(29-12-17)14-28-11-18-6-8-21(35-3)9-24(18)36-4/h6,8-10,13,15-17,20,27-29H,5,7,11-12,14H2,1-4H3/t17-,20-/m0/s1.
What are the key properties of 5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[(3S,6S)-6-[[(2,4-dimethoxyphenyl)methylamino]methyl]piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 490.61 g/mol, XLogP of 2.81, 9 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]-N-methyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 118131980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).