4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

C24H26N8O4 — CID 155139095

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 155139095) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 155139095
• Molecular Formula: C24H26N8O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.21
• IUPAC Name: 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4ccc5c(c4)OCCO5)n3)cn2)C1
• InChI: InChI=1S/C24H26N8O4/c1-2-21(33)31-7-3-4-17(14-31)32-13-16(11-27-32)29-24-26-12-18(22(25)34)23(30-24)28-15-5-6-19-20(10-15)36-9-8-35-19/h2,5-6,10-13,17H,1,3-4,7-9,14H2,(H2,25,34)(H2,26,28,29,30)/t17-/m1/s1
• InChIKey: LVEOYLRCYVTBML-QGZVFWFLSA-N
• XLogP: 2.38
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
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 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide (CID 155139095) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is C=CC(=O)N1CCC[C@@H](n2cc(Nc3ncc(C(N)=O)c(Nc4ccc5c(c4)OCCO5)n3)cn2)C1.

What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is LVEOYLRCYVTBML-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-2-21(33)31-7-3-4-17(14-31)32-13-16(11-27-32)29-24-26-12-18(22(25)34)23(30-24)28-15-5-6-19-20(10-15)36-9-8-35-19/h2,5-6,10-13,17H,1,3-4,7-9,14H2,(H2,25,34)(H2,26,28,29,30)/t17-/m1/s1.

What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide?

4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 490.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155139095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).