4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

C25H25F2N7O4 — CID 135203421

IUPAC4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
SMILESCN(C)CC1CCCN1c1cc(OC(F)F)c(Nc2nccc(-c3noc4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25F2N7O4/c1-32(2)14-15-6-5-11-33(15)19-13-22(37-24(26)27)18(12-20(19)34(35)36)30-25-28-10-9-17(29-25)23-16-7-3-4-8-21(16)38-31-23/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3,(H,28,29,30)
InChIKeyHGUHIKULGYJTEW-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.07
Rot. Bonds9

About 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine

4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (PubChem CID 135203421) has the molecular formula C25H25F2N7O4 and a molecular weight of 525.52 g/mol. Its IUPAC name is 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
PubChem CID135203421
Molecular FormulaC25H25F2N7O4
Molecular Weight525.52 g/mol
Exact Mass525.19
IUPAC Name4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine
SMILESCN(C)CC1CCCN1c1cc(OC(F)F)c(Nc2nccc(-c3noc4ccccc34)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C25H25F2N7O4/c1-32(2)14-15-6-5-11-33(15)19-13-22(37-24(26)27)18(12-20(19)34(35)36)30-25-28-10-9-17(29-25)23-16-7-3-4-8-21(16)38-31-23/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3,(H,28,29,30)
InChIKeyHGUHIKULGYJTEW-UHFFFAOYSA-N
XLogP5.07
TPSA122.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The IUPAC name of 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine (CID 135203421) is 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is CN(C)CC1CCCN1c1cc(OC(F)F)c(Nc2nccc(-c3noc4ccccc34)n2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
The InChIKey is HGUHIKULGYJTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O4/c1-32(2)14-15-6-5-11-33(15)19-13-22(37-24(26)27)18(12-20(19)34(35)36)30-25-28-10-9-17(29-25)23-16-7-3-4-8-21(16)38-31-23/h3-4,7-10,12-13,15,24H,5-6,11,14H2,1-2H3,(H,28,29,30).
What are the key properties of 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine?
4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine has a molecular weight of 525.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzoxazol-3-yl)-N-[2-(difluoromethoxy)-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-nitrophenyl]pyrimidin-2-amine is sourced from PubChem (CID 135203421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).