N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine

C30H41N9OS — CID 155161223

About N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 155161223) has the molecular formula C30H41N9OS and a molecular weight of 575.79 g/mol. Its IUPAC name is N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 155161223
• Molecular Formula: C30H41N9OS
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.32
• IUPAC Name: N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: CC(C)c1cc2cnc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1
• InChI: InChI=1S/C30H41N9OS/c1-22(2)26-20-23-21-31-30(34-29(23)39(26)28-9-7-8-27(33-28)35-41(5,6)40)32-24-10-12-25(13-11-24)38-18-16-37(17-19-38)15-14-36(3)4/h7-13,20-22H,14-19H2,1-6H3,(H,31,32,34)
• InChIKey: CZIWSEVNGYYAJZ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 94.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 155161223) is N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is CC(C)c1cc2cnc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2n1-c1cccc(N=S(C)(C)=O)n1.

What is the InChIKey of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is CZIWSEVNGYYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9OS/c1-22(2)26-20-23-21-31-30(34-29(23)39(26)28-9-7-8-27(33-28)35-41(5,6)40)32-24-10-12-25(13-11-24)38-18-16-37(17-19-38)15-14-36(3)4/h7-13,20-22H,14-19H2,1-6H3,(H,31,32,34).

What are the key properties of N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?

N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 575.79 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-7-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-propan-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 155161223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).