4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine

C21H24F3N7 — CID 146583046

IUPAC4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(CNF)n2)n1
InChIInChI=1S/C21H24F3N7/c1-20(2,3)31-18-11-17(28-13-8-9-25-16(10-13)21(4,22)23)29-19(30-18)15-7-5-6-14(27-15)12-26-24/h5-11,26H,12H2,1-4H3,(H2,25,28,29,30,31)
InChIKeyYSANOIDQBBZAIN-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.97
Rot. Bonds7

About 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine

4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine (PubChem CID 146583046) has the molecular formula C21H24F3N7 and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine
PubChem CID146583046
Molecular FormulaC21H24F3N7
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine
SMILESCC(C)(C)Nc1cc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(CNF)n2)n1
InChIInChI=1S/C21H24F3N7/c1-20(2,3)31-18-11-17(28-13-8-9-25-16(10-13)21(4,22)23)29-19(30-18)15-7-5-6-14(27-15)12-26-24/h5-11,26H,12H2,1-4H3,(H2,25,28,29,30,31)
InChIKeyYSANOIDQBBZAIN-UHFFFAOYSA-N
XLogP4.97
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine (CID 146583046) is 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine is CC(C)(C)Nc1cc(Nc2ccnc(C(C)(F)F)c2)nc(-c2cccc(CNF)n2)n1.
What is the InChIKey of 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine?
The InChIKey is YSANOIDQBBZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7/c1-20(2,3)31-18-11-17(28-13-8-9-25-16(10-13)21(4,22)23)29-19(30-18)15-7-5-6-14(27-15)12-26-24/h5-11,26H,12H2,1-4H3,(H2,25,28,29,30,31).
What are the key properties of 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine?
4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine has a molecular weight of 431.47 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-tert-butyl-6-N-[2-(1,1-difluoroethyl)-4-pyridinyl]-2-[6-[(fluoroamino)methyl]-2-pyridinyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 146583046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).