N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine

C22H32N8 — CID 169095372

IUPACN-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIInChI=1S/C22H32N8/c1-28-12-5-18(6-13-28)25-21-19-7-14-30(11-4-10-29-8-2-3-9-29)22(19)27-20(26-21)17-15-23-24-16-17/h7,14-16,18H,2-6,8-13H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyPKVYVKIXJZVVRB-UHFFFAOYSA-N
MW408.55 g/mol
LogP2.81
Rot. Bonds7

About N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine

N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 169095372) has the molecular formula C22H32N8 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID169095372
Molecular FormulaC22H32N8
Molecular Weight408.55 g/mol
Exact Mass408.27
IUPAC NameN-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIInChI=1S/C22H32N8/c1-28-12-5-18(6-13-28)25-21-19-7-14-30(11-4-10-29-8-2-3-9-29)22(19)27-20(26-21)17-15-23-24-16-17/h7,14-16,18H,2-6,8-13H2,1H3,(H,23,24)(H,25,26,27)
InChIKeyPKVYVKIXJZVVRB-UHFFFAOYSA-N
XLogP2.81
TPSA77.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 169095372) is N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine is CN1CCC(Nc2nc(-c3cn[nH]c3)nc3c2ccn3CCCN2CCCC2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PKVYVKIXJZVVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8/c1-28-12-5-18(6-13-28)25-21-19-7-14-30(11-4-10-29-8-2-3-9-29)22(19)27-20(26-21)17-15-23-24-16-17/h7,14-16,18H,2-6,8-13H2,1H3,(H,23,24)(H,25,26,27).
What are the key properties of N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine?
N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 408.55 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-7-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169095372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).