1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide

C26H34N6O2 — CID 57336119

IUPAC1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(Nc3nccc(NC4C5CC6CC4CC(O)(C6)C5)n3)cc2)CC1
InChIInChI=1S/C26H34N6O2/c27-24(33)17-6-9-32(10-7-17)21-3-1-20(2-4-21)29-25-28-8-5-22(31-25)30-23-18-11-16-12-19(23)15-26(34,13-16)14-18/h1-5,8,16-19,23,34H,6-7,9-15H2,(H2,27,33)(H2,28,29,30,31)
InChIKeyPMGPAPQXVXDEGE-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide

1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 57336119) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
PubChem CID57336119
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ccc(Nc3nccc(NC4C5CC6CC4CC(O)(C6)C5)n3)cc2)CC1
InChIInChI=1S/C26H34N6O2/c27-24(33)17-6-9-32(10-7-17)21-3-1-20(2-4-21)29-25-28-8-5-22(31-25)30-23-18-11-16-12-19(23)15-26(34,13-16)14-18/h1-5,8,16-19,23,34H,6-7,9-15H2,(H2,27,33)(H2,28,29,30,31)
InChIKeyPMGPAPQXVXDEGE-UHFFFAOYSA-N
XLogP3.27
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperidine-4-carboxamide
CID 175051418
2-[4-(4-carbamoylpiperidin-1-yl)anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 58014896
4-[[2-[3-(diethoxyphosphorylmethyl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
CID 88570553
1-[4-(pyrimidin-2-ylamino)phenyl]piperidin-4-ol
CID 123614324
4-[[5-methyl-2-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]adamantan-1-ol
CID 123822163
piperidin-4-yl 1-[4-[[4-[[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 166035833
2-N-[4-(4-aminopiperidin-1-yl)phenyl]-4-N-[2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]pyrimidine-2,4-diamine
CID 166035888
4-N-propan-2-yl-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112882085
tert-butyl 4-[4-[[4-[(2-aminocyclopentyl)amino]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 139945615
2-(4-piperazin-1-ylanilino)pyrimidine-4-carboxamide
CID 69247814
2-N-(4-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904779
2-N-[4-(4-methylpiperidin-1-yl)phenyl]-4-N-propylpyrimidine-2,4-diamine
CID 112881882

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide (CID 57336119) is 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ccc(Nc3nccc(NC4C5CC6CC4CC(O)(C6)C5)n3)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is PMGPAPQXVXDEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c27-24(33)17-6-9-32(10-7-17)21-3-1-20(2-4-21)29-25-28-8-5-22(31-25)30-23-18-11-16-12-19(23)15-26(34,13-16)14-18/h1-5,8,16-19,23,34H,6-7,9-15H2,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide?
1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 462.60 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[(5-hydroxy-2-adamantyl)amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 57336119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).