N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

C22H24FN5OS — CID 71463177

IUPACN-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1
InChIInChI=1S/C22H24FN5OS/c23-17-8-4-15(5-9-17)13-26-22-27-14-18(16-6-7-16)20(28-22)24-10-2-11-25-21(29)19-3-1-12-30-19/h1,3-5,8-9,12,14,16H,2,6-7,10-11,13H2,(H,25,29)(H2,24,26,27,28)
InChIKeyLRZDXHKKEGGUBE-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.40
Rot. Bonds10

About N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (PubChem CID 71463177) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
PubChem CID71463177
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC NameN-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1
InChIInChI=1S/C22H24FN5OS/c23-17-8-4-15(5-9-17)13-26-22-27-14-18(16-6-7-16)20(28-22)24-10-2-11-25-21(29)19-3-1-12-30-19/h1,3-5,8-9,12,14,16H,2,6-7,10-11,13H2,(H,25,29)(H2,24,26,27,28)
InChIKeyLRZDXHKKEGGUBE-UHFFFAOYSA-N
XLogP4.40
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (CID 71463177) is N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is O=C(NCCCNc1nc(NCc2ccc(F)cc2)ncc1C1CC1)c1cccs1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is LRZDXHKKEGGUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5OS/c23-17-8-4-15(5-9-17)13-26-22-27-14-18(16-6-7-16)20(28-22)24-10-2-11-25-21(29)19-3-1-12-30-19/h1,3-5,8-9,12,14,16H,2,6-7,10-11,13H2,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 71463177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).