butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

C30H37FN8O2 — CID 139350923

IUPACbutyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37FN8O2/c1-5-6-15-41-30(40)39-13-11-38(12-14-39)19-21-7-10-26(32-17-21)34-29-33-18-24(31)27(35-29)22-8-9-25-23(16-22)28(20(2)3)37(4)36-25/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3,(H,32,33,34,35)
InChIKeyPBZSCOXAMLEYSQ-UHFFFAOYSA-N
MW560.68 g/mol
LogP5.49
Rot. Bonds9

About butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate

butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 139350923) has the molecular formula C30H37FN8O2 and a molecular weight of 560.68 g/mol. Its IUPAC name is butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID139350923
Molecular FormulaC30H37FN8O2
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Namebutyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1
InChIInChI=1S/C30H37FN8O2/c1-5-6-15-41-30(40)39-13-11-38(12-14-39)19-21-7-10-26(32-17-21)34-29-33-18-24(31)27(35-29)22-8-9-25-23(16-22)28(20(2)3)37(4)36-25/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3,(H,32,33,34,35)
InChIKeyPBZSCOXAMLEYSQ-UHFFFAOYSA-N
XLogP5.49
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 139350923) is butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nn(C)c(C(C)C)c5c4)n3)nc2)CC1.
What is the InChIKey of butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is PBZSCOXAMLEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN8O2/c1-5-6-15-41-30(40)39-13-11-38(12-14-39)19-21-7-10-26(32-17-21)34-29-33-18-24(31)27(35-29)22-8-9-25-23(16-22)28(20(2)3)37(4)36-25/h7-10,16-18,20H,5-6,11-15,19H2,1-4H3,(H,32,33,34,35).
What are the key properties of butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate?
butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139350923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).