4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile

C23H25F3N6 — CID 58325020

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2c(F)ccc(F)c2F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H25F3N6/c24-17-1-2-18(25)19(26)16(17)10-30-22-29-9-15(8-27)21(32-22)31-11-23-5-12-3-13(6-23)20(28)14(4-12)7-23/h1-2,9,12-14,20H,3-7,10-11,28H2,(H2,29,30,31,32)/t12?,13-,14+,20?,23?
InChIKeyDNFVOBOERVHWFC-FWWNBNKNSA-N
MW442.49 g/mol
LogP3.94
Rot. Bonds6

About 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325020) has the molecular formula C23H25F3N6 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58325020
Molecular FormulaC23H25F3N6
Molecular Weight442.49 g/mol
Exact Mass442.21
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2c(F)ccc(F)c2F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H25F3N6/c24-17-1-2-18(25)19(26)16(17)10-30-22-29-9-15(8-27)21(32-22)31-11-23-5-12-3-13(6-23)20(28)14(4-12)7-23/h1-2,9,12-14,20H,3-7,10-11,28H2,(H2,29,30,31,32)/t12?,13-,14+,20?,23?
InChIKeyDNFVOBOERVHWFC-FWWNBNKNSA-N
XLogP3.94
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile (CID 58325020) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2c(F)ccc(F)c2F)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is DNFVOBOERVHWFC-FWWNBNKNSA-N. The full InChI is InChI=1S/C23H25F3N6/c24-17-1-2-18(25)19(26)16(17)10-30-22-29-9-15(8-27)21(32-22)31-11-23-5-12-3-13(6-23)20(28)14(4-12)7-23/h1-2,9,12-14,20H,3-7,10-11,28H2,(H2,29,30,31,32)/t12?,13-,14+,20?,23?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 442.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).