4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C49H61N15S2 — CID 143939143

About 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143939143) has the molecular formula C49H61N15S2 and a molecular weight of 924.27 g/mol. Its IUPAC name is 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 143939143
• Molecular Formula: C49H61N15S2
• Molecular Weight: 924.27 g/mol
• Exact Mass: 923.47
• IUPAC Name: 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(SNC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1cccc(SNC(C)(C)C)c1
• InChI: InChI=1S/C25H29N7S.C24H32N8S/c1-18-16-26-24(29-20-11-9-19(10-12-20)17-32-14-6-13-27-32)30-23(18)28-21-7-5-8-22(15-21)33-31-25(2,3)4;1-17-15-27-23(29-19-8-9-21(26-16-19)32-12-10-25-11-13-32)30-22(17)28-18-6-5-7-20(14-18)33-31-24(2,3)4/h5-16,31H,17H2,1-4H3,(H2,26,28,29,30);5-9,14-16,25,31H,10-13H2,1-4H3,(H2,27,28,29,30)
• InChIKey: RTWKTQOBIBVDEZ-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 169.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.27
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 143939143) is 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(Cn3cccn3)cc2)nc1Nc1cccc(SNC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)nc2)nc1Nc1cccc(SNC(C)(C)C)c1.

What is the InChIKey of 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is RTWKTQOBIBVDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7S.C24H32N8S/c1-18-16-26-24(29-20-11-9-19(10-12-20)17-32-14-6-13-27-32)30-23(18)28-21-7-5-8-22(15-21)33-31-25(2,3)4;1-17-15-27-23(29-19-8-9-21(26-16-19)32-12-10-25-11-13-32)30-22(17)28-18-6-5-7-20(14-18)33-31-24(2,3)4/h5-16,31H,17H2,1-4H3,(H2,26,28,29,30);5-9,14-16,25,31H,10-13H2,1-4H3,(H2,27,28,29,30).

What are the key properties of 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?

4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 924.27 g/mol, XLogP of 10.38, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine;4-N-[3-(tert-butylamino)sulfanylphenyl]-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143939143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).