5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C22H30N8 — CID 175716426

IUPAC5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])n1cc(Nc2nc(N[C@@H]3CC[C@H](C)N(CC=C)C3)c3c(C4CC4)c[nH]c3n2)cn1
InChIInChI=1S/C22H30N8/c1-4-9-30-13-16(8-5-14(30)2)25-21-19-18(15-6-7-15)11-23-20(19)27-22(28-21)26-17-10-24-29(3)12-17/h4,10-12,14-16H,1,5-9,13H2,2-3H3,(H3,23,25,26,27,28)/t14-,16+/m0/s1/i3D3
InChIKeyZKIDHPOAVIAUHW-IZIPMDSPSA-N
MW409.56 g/mol
LogP3.76
Rot. Bonds8

About 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175716426) has the molecular formula C22H30N8 and a molecular weight of 409.56 g/mol. Its IUPAC name is 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID175716426
Molecular FormulaC22H30N8
Molecular Weight409.56 g/mol
Exact Mass409.28
IUPAC Name5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILES[2H]C([2H])([2H])n1cc(Nc2nc(N[C@@H]3CC[C@H](C)N(CC=C)C3)c3c(C4CC4)c[nH]c3n2)cn1
InChIInChI=1S/C22H30N8/c1-4-9-30-13-16(8-5-14(30)2)25-21-19-18(15-6-7-15)11-23-20(19)27-22(28-21)26-17-10-24-29(3)12-17/h4,10-12,14-16H,1,5-9,13H2,2-3H3,(H3,23,25,26,27,28)/t14-,16+/m0/s1/i3D3
InChIKeyZKIDHPOAVIAUHW-IZIPMDSPSA-N
XLogP3.76
TPSA86.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175716426) is 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is [2H]C([2H])([2H])n1cc(Nc2nc(N[C@@H]3CC[C@H](C)N(CC=C)C3)c3c(C4CC4)c[nH]c3n2)cn1.
What is the InChIKey of 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZKIDHPOAVIAUHW-IZIPMDSPSA-N. The full InChI is InChI=1S/C22H30N8/c1-4-9-30-13-16(8-5-14(30)2)25-21-19-18(15-6-7-15)11-23-20(19)27-22(28-21)26-17-10-24-29(3)12-17/h4,10-12,14-16H,1,5-9,13H2,2-3H3,(H3,23,25,26,27,28)/t14-,16+/m0/s1/i3D3.
What are the key properties of 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 409.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-N-[(3R,6S)-6-methyl-1-prop-2-enylpiperidin-3-yl]-2-N-[1-(trideuteriomethyl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175716426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).