4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

C30H43FN6O2 — CID 58324833

IUPAC4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCOc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H43FN6O2/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?
InChIKeyUUKBYPDTOPPLNP-IKAVWOMDSA-N
MW538.71 g/mol
LogP4.77
Rot. Bonds10

About 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol

4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (PubChem CID 58324833) has the molecular formula C30H43FN6O2 and a molecular weight of 538.71 g/mol. Its IUPAC name is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
PubChem CID58324833
Molecular FormulaC30H43FN6O2
Molecular Weight538.71 g/mol
Exact Mass538.34
IUPAC Name4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
SMILESCOc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1
InChIInChI=1S/C30H43FN6O2/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?
InChIKeyUUKBYPDTOPPLNP-IKAVWOMDSA-N
XLogP4.77
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol with MolForge

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Related Compounds

4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol
CID 58325124
4-[[(3S,5R)-4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324837
4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 58325133
4-[[(3S,5R)-4-[[4-(hydroxymethyl)cyclohexyl]amino]-1-adamantyl]methylamino]-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324739
2-N-[(2-chlorophenyl)methyl]-4-N-[[(3R,5S)-4-[(4-ethylsulfonylcyclohexyl)methylamino]-1-adamantyl]methyl]-5-fluoropyrimidine-2,4-diamine
CID 58324828
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 76760767
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324757
4-[[(3S,5R)-4-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
CID 58324956
2-N-[(2-chlorophenyl)methyl]-5-fluoro-4-N-[(4-methyl-1-adamantyl)methyl]pyrimidine-2,4-diamine
CID 143949309
2-[(2-chlorophenyl)methylamino]-4-[[(3S,5R)-4-[(4-methoxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325207
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol (CID 58324833) is 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is COc1ncccc1CNc1ncc(F)c(NCC23CC4C[C@H](C2)C(NCC2CCC(C)(O)CC2)[C@@H](C4)C3)n1.
What is the InChIKey of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
The InChIKey is UUKBYPDTOPPLNP-IKAVWOMDSA-N. The full InChI is InChI=1S/C30H43FN6O2/c1-29(38)7-5-19(6-8-29)15-33-25-22-10-20-11-23(25)14-30(12-20,13-22)18-36-26-24(31)17-35-28(37-26)34-16-21-4-3-9-32-27(21)39-2/h3-4,9,17,19-20,22-23,25,33,38H,5-8,10-16,18H2,1-2H3,(H2,34,35,36,37)/t19?,20?,22-,23+,25?,29?,30?.
What are the key properties of 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol?
4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol has a molecular weight of 538.71 g/mol, XLogP of 4.77, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R,3S)-5-[[[5-fluoro-2-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 58324833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).