4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C27H33F3N6O3 — CID 58324983

IUPAC4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NC(CO)CO)[C@@H](C3)C2
InChIInChI=1S/C27H33F3N6O3/c28-27(29,30)39-22-4-2-1-3-17(22)11-32-25-33-12-20(10-31)24(36-25)34-15-26-7-16-5-18(8-26)23(19(6-16)9-26)35-21(13-37)14-38/h1-4,12,16,18-19,21,23,35,37-38H,5-9,11,13-15H2,(H2,32,33,34,36)/t16?,18-,19+,23?,26?
InChIKeyLJMXLRQFYQDJLF-YKPLSXOKSA-N
MW546.59 g/mol
LogP3.41
Rot. Bonds11

About 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324983) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324983
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Name4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NC(CO)CO)[C@@H](C3)C2
InChIInChI=1S/C27H33F3N6O3/c28-27(29,30)39-22-4-2-1-3-17(22)11-32-25-33-12-20(10-31)24(36-25)34-15-26-7-16-5-18(8-26)23(19(6-16)9-26)35-21(13-37)14-38/h1-4,12,16,18-19,21,23,35,37-38H,5-9,11,13-15H2,(H2,32,33,34,36)/t16?,18-,19+,23?,26?
InChIKeyLJMXLRQFYQDJLF-YKPLSXOKSA-N
XLogP3.41
TPSA135.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58324983) is 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NC(CO)CO)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LJMXLRQFYQDJLF-YKPLSXOKSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c28-27(29,30)39-22-4-2-1-3-17(22)11-32-25-33-12-20(10-31)24(36-25)34-15-26-7-16-5-18(8-26)23(19(6-16)9-26)35-21(13-37)14-38/h1-4,12,16,18-19,21,23,35,37-38H,5-9,11,13-15H2,(H2,32,33,34,36)/t16?,18-,19+,23?,26?.
What are the key properties of 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 546.59 g/mol, XLogP of 3.41, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-(1,3-dihydroxypropan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).