2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide

C29H35N9O5 — CID 172628938

About 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide

2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide (PubChem CID 172628938) has the molecular formula C29H35N9O5 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide
• PubChem CID: 172628938
• Molecular Formula: C29H35N9O5
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.28
• IUPAC Name: 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2ccc3c(cnn3C(C)C)c2)nc1Nc1cccc(OC2CCN(C(O)(O)O)CC2)n1
• InChI: InChI=1S/C29H35N9O5/c1-4-12-30-27(39)22-17-31-28(33-20-8-9-23-19(15-20)16-32-38(23)18(2)3)36-26(22)35-24-6-5-7-25(34-24)43-21-10-13-37(14-11-21)29(40,41)42/h4-9,15-18,21,40-42H,1,10-14H2,2-3H3,(H,30,39)(H2,31,33,34,35,36)
• InChIKey: BTFSQBWOLNFJIR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 182.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide (CID 172628938) is 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2ccc3c(cnn3C(C)C)c2)nc1Nc1cccc(OC2CCN(C(O)(O)O)CC2)n1.

What is the InChIKey of 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide?

The InChIKey is BTFSQBWOLNFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O5/c1-4-12-30-27(39)22-17-31-28(33-20-8-9-23-19(15-20)16-32-38(23)18(2)3)36-26(22)35-24-6-5-7-25(34-24)43-21-10-13-37(14-11-21)29(40,41)42/h4-9,15-18,21,40-42H,1,10-14H2,2-3H3,(H,30,39)(H2,31,33,34,35,36).

What are the key properties of 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide?

2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide has a molecular weight of 589.66 g/mol, XLogP of 2.64, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-propan-2-ylindazol-5-yl)amino]-N-prop-2-enyl-4-[[6-[1-(trihydroxymethyl)piperidin-4-yl]oxy-2-pyridinyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 172628938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).