4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

C29H38N8O2 — CID 138554048

About 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide

4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (PubChem CID 138554048) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• PubChem CID: 138554048
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide
• SMILES: CN1CCC(CNC(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2Nc2cccc(C(C)(C)O)n2)CC1
• InChI: InChI=1S/C29H38N8O2/c1-29(2,39)24-5-4-6-25(34-24)35-26-23(27(38)31-16-19-10-13-37(3)14-11-19)18-32-28(36-26)33-22-8-7-21-17-30-12-9-20(21)15-22/h4-8,15,18-19,30,39H,9-14,16-17H2,1-3H3,(H,31,38)(H2,32,33,34,35,36)
• InChIKey: SPGFKRWLAHOAHX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 127.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide (CID 138554048) is 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is CN1CCC(CNC(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2Nc2cccc(C(C)(C)O)n2)CC1.

What is the InChIKey of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

The InChIKey is SPGFKRWLAHOAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-29(2,39)24-5-4-6-25(34-24)35-26-23(27(38)31-16-19-10-13-37(3)14-11-19)18-32-28(36-26)33-22-8-7-21-17-30-12-9-20(21)15-22/h4-8,15,18-19,30,39H,9-14,16-17H2,1-3H3,(H,31,38)(H2,32,33,34,35,36).

What are the key properties of 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide?

4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 3.30, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-N-[(1-methylpiperidin-4-yl)methyl]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 138554048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).