4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C29H35F3N6O2 — CID 76760640

IUPAC4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCOCC1)C(C3)C2
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-4-2-1-3-19(24)15-34-27-35-16-22(14-33)26(38-27)36-17-28-11-18-9-20(12-28)25(21(10-18)13-28)37-23-5-7-39-8-6-23/h1-4,16,18,20-21,23,25,37H,5-13,15,17H2,(H2,34,35,36,38)
InChIKeyUYSNSMKFBXZCKV-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.23
Rot. Bonds9

About 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760640) has the molecular formula C29H35F3N6O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760640
Molecular FormulaC29H35F3N6O2
Molecular Weight556.63 g/mol
Exact Mass556.28
IUPAC Name4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCOCC1)C(C3)C2
InChIInChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-4-2-1-3-19(24)15-34-27-35-16-22(14-33)26(38-27)36-17-28-11-18-9-20(12-28)25(21(10-18)13-28)37-23-5-7-39-8-6-23/h1-4,16,18,20-21,23,25,37H,5-13,15,17H2,(H2,34,35,36,38)
InChIKeyUYSNSMKFBXZCKV-UHFFFAOYSA-N
XLogP5.23
TPSA104.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(3S,5R)-4-(2-hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325285
4-[[4-(2-Hydroxyethylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 75164988
4-[[4-[(4-Hydroxycyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760724
4-[[4-[(4-Aminocyclohexyl)amino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760656
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760742
4-[[4-[(4-Hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760857
4-[[4-(Propan-2-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76761020
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58324717
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-ethoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324719
2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetamide
CID 58325139
2-[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]acetic acid
CID 58325197
4-[[4-(Cyclohexylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 76760769

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 76760640) is 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC1CCOCC1)C(C3)C2.
What is the InChIKey of 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is UYSNSMKFBXZCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O2/c30-29(31,32)40-24-4-2-1-3-19(24)15-34-27-35-16-22(14-33)26(38-27)36-17-28-11-18-9-20(12-28)25(21(10-18)13-28)37-23-5-7-39-8-6-23/h1-4,16,18,20-21,23,25,37H,5-13,15,17H2,(H2,34,35,36,38).
What are the key properties of 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?
4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 556.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxan-4-ylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).