1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide

C25H38N6O3 — CID 168929179

IUPAC1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
SMILESCc1ccc(NCCC(C)(C)C)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.NC=O
InChIInChI=1S/C24H35N5O2.CH3NO/c1-17-5-6-18(25-8-7-24(2,3)4)13-20(17)21-14-22(28-9-11-31-12-10-28)27-23(26-21)29-15-19(30)16-29;2-1-3/h5-6,13-14,19,25,30H,7-12,15-16H2,1-4H3;1H,(H2,2,3)
InChIKeyFEQVHQMQEBIYHJ-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.42
Rot. Bonds6

About 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide

1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide (PubChem CID 168929179) has the molecular formula C25H38N6O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide.

Molecular Properties

Compound Name1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
PubChem CID168929179
Molecular FormulaC25H38N6O3
Molecular Weight470.62 g/mol
Exact Mass470.30
IUPAC Name1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide
SMILESCc1ccc(NCCC(C)(C)C)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.NC=O
InChIInChI=1S/C24H35N5O2.CH3NO/c1-17-5-6-18(25-8-7-24(2,3)4)13-20(17)21-14-22(28-9-11-31-12-10-28)27-23(26-21)29-15-19(30)16-29;2-1-3/h5-6,13-14,19,25,30H,7-12,15-16H2,1-4H3;1H,(H2,2,3)
InChIKeyFEQVHQMQEBIYHJ-UHFFFAOYSA-N
XLogP2.42
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-[[[2-(1,1-difluoroethyl)-4-pyridinyl]-hydroxymethyl]amino]-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol
CID 123762481
1-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 149043922
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylaniline
CID 90408360
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)azetidin-3-ol
CID 90456839
4-[4-(4-methyl-3-pyridinyl)-6-morpholin-4-ylpyrimidin-2-yl]morpholine
CID 174958810
N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(2-hydroxypropan-2-yl)pyridine-4-carboxamide
CID 90461015
2-[[4-[5-(2,3-dihydro-1H-inden-1-ylamino)-2-methylphenyl]-6-morpholin-4-yl-2-pyridinyl]oxy]ethanol;formamide
CID 168928447
N-[3-(6-tert-butyl-2-morpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 138714306
N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 164709641
(Z,2E)-N-[3-[2-(dimethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-ethylidene-5-methyl-4-(methylideneamino)hex-3-enamide
CID 130178662
[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-(trifluoromethyl)-2-pyridinyl]urea
CID 141438349
N-[3-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162468128

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide?
The IUPAC name of 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide (CID 168929179) is 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide.
What is the SMILES notation for 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide?
The canonical SMILES for 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide is Cc1ccc(NCCC(C)(C)C)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)n1.NC=O.
What is the InChIKey of 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide?
The InChIKey is FEQVHQMQEBIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.CH3NO/c1-17-5-6-18(25-8-7-24(2,3)4)13-20(17)21-14-22(28-9-11-31-12-10-28)27-23(26-21)29-15-19(30)16-29;2-1-3/h5-6,13-14,19,25,30H,7-12,15-16H2,1-4H3;1H,(H2,2,3).
What are the key properties of 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide?
1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide has a molecular weight of 470.62 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,3-dimethylbutylamino)-2-methylphenyl]-6-morpholin-4-ylpyrimidin-2-yl]azetidin-3-ol;formamide is sourced from PubChem (CID 168929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).