[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol

C22H30N6O2 — CID 130239218

IUPAC[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
SMILES[H]/N=C/c1c(NC2CCN(C)CC2)nc(N2CCOCC2)nc1-c1cccc(CO)c1
InChIInChI=1S/C22H30N6O2/c1-27-7-5-18(6-8-27)24-21-19(14-23)20(17-4-2-3-16(13-17)15-29)25-22(26-21)28-9-11-30-12-10-28/h2-4,13-14,18,23,29H,5-12,15H2,1H3,(H,24,25,26)/b23-14+
InChIKeyCMZQHGATCMBRAX-OEAKJJBVSA-N
MW410.52 g/mol
LogP1.98
Rot. Bonds6

About [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol

[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol (PubChem CID 130239218) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
PubChem CID130239218
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
SMILES[H]/N=C/c1c(NC2CCN(C)CC2)nc(N2CCOCC2)nc1-c1cccc(CO)c1
InChIInChI=1S/C22H30N6O2/c1-27-7-5-18(6-8-27)24-21-19(14-23)20(17-4-2-3-16(13-17)15-29)25-22(26-21)28-9-11-30-12-10-28/h2-4,13-14,18,23,29H,5-12,15H2,1H3,(H,24,25,26)/b23-14+
InChIKeyCMZQHGATCMBRAX-OEAKJJBVSA-N
XLogP1.98
TPSA97.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[6-(2-aminopyrimidin-5-yl)-5-methanimidoyl-2-morpholin-4-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 163967787
[3-(1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]methanol
CID 51352898
5-methanimidoyl-6-morpholin-4-yl-2-phenyl-N-piperidin-4-ylpyrimidin-4-amine
CID 145480219
[3-[(1-methylpiperidin-4-yl)amino]phenyl]methanol
CID 43715020
6,7-dimethoxy-N-(1-methylpiperidin-4-yl)-2-morpholin-4-yl-7,8-dihydroquinazolin-4-amine
CID 146573782
[3-(2-morpholin-4-yl-7-pyridin-3-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanol
CID 59244893
[3-[6-[2-(difluoromethyl)-1H-benzimidazol-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol
CID 69195584
5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
CID 137298294
N-(1-benzylpiperidin-4-yl)-5-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 117089157
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215594
1-methyl-N-(2-morpholin-4-ylphenyl)azepan-4-amine
CID 65070370
N-cyclopropyl-5-ethyl-2-morpholin-4-ylpyrimidin-4-amine
CID 69447709

Frequently Asked Questions

What is the IUPAC name of [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol?
The IUPAC name of [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol (CID 130239218) is [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol.
What is the SMILES notation for [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol?
The canonical SMILES for [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol is [H]/N=C/c1c(NC2CCN(C)CC2)nc(N2CCOCC2)nc1-c1cccc(CO)c1.
What is the InChIKey of [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol?
The InChIKey is CMZQHGATCMBRAX-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-27-7-5-18(6-8-27)24-21-19(14-23)20(17-4-2-3-16(13-17)15-29)25-22(26-21)28-9-11-30-12-10-28/h2-4,13-14,18,23,29H,5-12,15H2,1H3,(H,24,25,26)/b23-14+.
What are the key properties of [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol?
[3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol has a molecular weight of 410.52 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methanimidoyl-6-[(1-methylpiperidin-4-yl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenyl]methanol is sourced from PubChem (CID 130239218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).