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

C28H35F3N6O3 — CID 58325105

IUPAC4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(O)CCO)[C@@H](C3)C2
InChIInChI=1S/C28H35F3N6O3/c29-28(30,31)40-23-4-2-1-3-18(23)13-34-26-35-14-21(12-32)25(37-26)36-16-27-9-17-7-19(10-27)24(20(8-17)11-27)33-15-22(39)5-6-38/h1-4,14,17,19-20,22,24,33,38-39H,5-11,13,15-16H2,(H2,34,35,36,37)/t17?,19-,20+,22?,24?,27?
InChIKeyDRWNPXDKBGIAJG-FDQQTXLDSA-N
MW560.62 g/mol
LogP3.80
Rot. Bonds12

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

4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58325105) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58325105
Molecular FormulaC28H35F3N6O3
Molecular Weight560.62 g/mol
Exact Mass560.27
IUPAC Name4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(O)CCO)[C@@H](C3)C2
InChIInChI=1S/C28H35F3N6O3/c29-28(30,31)40-23-4-2-1-3-18(23)13-34-26-35-14-21(12-32)25(37-26)36-16-27-9-17-7-19(10-27)24(20(8-17)11-27)33-15-22(39)5-6-38/h1-4,14,17,19-20,22,24,33,38-39H,5-11,13,15-16H2,(H2,34,35,36,37)/t17?,19-,20+,22?,24?,27?
InChIKeyDRWNPXDKBGIAJG-FDQQTXLDSA-N
XLogP3.80
TPSA135.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 58325105) is 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NCC(O)CCO)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is DRWNPXDKBGIAJG-FDQQTXLDSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c29-28(30,31)40-23-4-2-1-3-18(23)13-34-26-35-14-21(12-32)25(37-26)36-16-27-9-17-7-19(10-27)24(20(8-17)11-27)33-15-22(39)5-6-38/h1-4,14,17,19-20,22,24,33,38-39H,5-11,13,15-16H2,(H2,34,35,36,37)/t17?,19-,20+,22?,24?,27?.
What are the key properties of 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 560.62 g/mol, XLogP of 3.80, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5S)-4-(2,4-dihydroxybutylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58325105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).