N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide

C28H31FN8O2 — CID 122520542

About N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide

N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide (PubChem CID 122520542) has the molecular formula C28H31FN8O2 and a molecular weight of 530.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide
• PubChem CID: 122520542
• Molecular Formula: C28H31FN8O2
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.26
• IUPAC Name: N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide
• SMILES: CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC3CC3)nc2)CC1
• InChI: InChI=1S/C28H31FN8O2/c1-3-36-10-12-37(13-11-36)19-6-9-23(30-15-19)35-26-24(27(38)34-18-4-5-18)28(32-16-31-26)39-22-8-7-21-20(25(22)29)14-17(2)33-21/h6-9,14-16,18,33H,3-5,10-13H2,1-2H3,(H,34,38)(H,30,31,32,35)
• InChIKey: SLNDSZSZSCIAQI-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?

The IUPAC name of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide (CID 122520542) is N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?

The canonical SMILES for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C(=O)NC3CC3)nc2)CC1.

What is the InChIKey of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?

The InChIKey is SLNDSZSZSCIAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O2/c1-3-36-10-12-37(13-11-36)19-6-9-23(30-15-19)35-26-24(27(38)34-18-4-5-18)28(32-16-31-26)39-22-8-7-21-20(25(22)29)14-17(2)33-21/h6-9,14-16,18,33H,3-5,10-13H2,1-2H3,(H,34,38)(H,30,31,32,35).

What are the key properties of N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide?

N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide has a molecular weight of 530.61 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 122520542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).