2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C33H34ClFN8O5 — CID 58264117

IUPAC2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOC(C4CN(C(=O)c5cccnc5F)CCO4)C3)cc2OC)ncc1Cl
InChIInChI=1S/C33H34ClFN8O5/c1-36-31(44)21-6-3-4-8-24(21)39-30-23(34)17-38-33(41-30)40-25-10-9-20(16-26(25)46-2)42-12-14-47-27(18-42)28-19-43(13-15-48-28)32(45)22-7-5-11-37-29(22)35/h3-11,16-17,27-28H,12-15,18-19H2,1-2H3,(H,36,44)(H2,38,39,40,41)
InChIKeyXIXHJVPKEQJOOM-UHFFFAOYSA-N
MW677.14 g/mol
LogP4.27
Rot. Bonds9

About 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 58264117) has the molecular formula C33H34ClFN8O5 and a molecular weight of 677.14 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID58264117
Molecular FormulaC33H34ClFN8O5
Molecular Weight677.14 g/mol
Exact Mass676.23
IUPAC Name2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOC(C4CN(C(=O)c5cccnc5F)CCO4)C3)cc2OC)ncc1Cl
InChIInChI=1S/C33H34ClFN8O5/c1-36-31(44)21-6-3-4-8-24(21)39-30-23(34)17-38-33(41-30)40-25-10-9-20(16-26(25)46-2)42-12-14-47-27(18-42)28-19-43(13-15-48-28)32(45)22-7-5-11-37-29(22)35/h3-11,16-17,27-28H,12-15,18-19H2,1-2H3,(H,36,44)(H2,38,39,40,41)
InChIKeyXIXHJVPKEQJOOM-UHFFFAOYSA-N
XLogP4.27
TPSA143.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.14
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 58264117) is 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOC(C4CN(C(=O)c5cccnc5F)CCO4)C3)cc2OC)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is XIXHJVPKEQJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN8O5/c1-36-31(44)21-6-3-4-8-24(21)39-30-23(34)17-38-33(41-30)40-25-10-9-20(16-26(25)46-2)42-12-14-47-27(18-42)28-19-43(13-15-48-28)32(45)22-7-5-11-37-29(22)35/h3-11,16-17,27-28H,12-15,18-19H2,1-2H3,(H,36,44)(H2,38,39,40,41).
What are the key properties of 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 677.14 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[2-[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]morpholin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 58264117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).