N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide

C23H26N10O — CID 151444627

About N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide

N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide (PubChem CID 151444627) has the molecular formula C23H26N10O and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide
• PubChem CID: 151444627
• Molecular Formula: C23H26N10O
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.23
• IUPAC Name: N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc2c1CC[C@@H]2n1nnc2cnc(Nc3cnn(CCN(C)C)c3)nc21
• InChI: InChI=1S/C23H26N10O/c1-4-21(34)27-18-7-5-6-17-16(18)8-9-20(17)33-22-19(29-30-33)13-24-23(28-22)26-15-12-25-32(14-15)11-10-31(2)3/h4-7,12-14,20H,1,8-11H2,2-3H3,(H,27,34)(H,24,26,28)/t20-/m0/s1
• InChIKey: PFFSTTSRWUPWKJ-FQEVSTJZSA-N
• XLogP: 2.38
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide?

The IUPAC name of N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide (CID 151444627) is N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide.

What is the SMILES notation for N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide?

The canonical SMILES for N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide is C=CC(=O)Nc1cccc2c1CC[C@@H]2n1nnc2cnc(Nc3cnn(CCN(C)C)c3)nc21.

What is the InChIKey of N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide?

The InChIKey is PFFSTTSRWUPWKJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N10O/c1-4-21(34)27-18-7-5-6-17-16(18)8-9-20(17)33-22-19(29-30-33)13-24-23(28-22)26-15-12-25-32(14-15)11-10-31(2)3/h4-7,12-14,20H,1,8-11H2,2-3H3,(H,27,34)(H,24,26,28)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide?

N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide has a molecular weight of 458.53 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]amino]triazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydro-1H-inden-4-yl]prop-2-enamide is sourced from PubChem (CID 151444627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).