3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol

C24H36N8O2 — CID 144767836

IUPAC3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILES[H]/N=C(/c1cnc(Nc2ccnc(N3CCC(O)C(C)(C)C3)n2)cc1NC(C)C)N1CCOCC1
InChIInChI=1S/C24H36N8O2/c1-16(2)28-18-13-21(27-14-17(18)22(25)31-9-11-34-12-10-31)29-20-5-7-26-23(30-20)32-8-6-19(33)24(3,4)15-32/h5,7,13-14,16,19,25,33H,6,8-12,15H2,1-4H3,(H2,26,27,28,29,30)/b25-22-
InChIKeyCELTUZKVXHLCNE-LVWGJNHUSA-N
MW468.61 g/mol
LogP2.69
Rot. Bonds6

About 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol

3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 144767836) has the molecular formula C24H36N8O2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID144767836
Molecular FormulaC24H36N8O2
Molecular Weight468.61 g/mol
Exact Mass468.30
IUPAC Name3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILES[H]/N=C(/c1cnc(Nc2ccnc(N3CCC(O)C(C)(C)C3)n2)cc1NC(C)C)N1CCOCC1
InChIInChI=1S/C24H36N8O2/c1-16(2)28-18-13-21(27-14-17(18)22(25)31-9-11-34-12-10-31)29-20-5-7-26-23(30-20)32-8-6-19(33)24(3,4)15-32/h5,7,13-14,16,19,25,33H,6,8-12,15H2,1-4H3,(H2,26,27,28,29,30)/b25-22-
InChIKeyCELTUZKVXHLCNE-LVWGJNHUSA-N
XLogP2.69
TPSA122.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3,3-dimethylpiperidin-4-ol
CID 166547192
2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol
CID 144767814
2-N-[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]-5-nitro-4-N-propan-2-ylpyridine-2,4-diamine
CID 90177670
(8R)-5-[4-[[8-[(2R,3S)-3-hydroxy-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-5-azaspiro[2.5]octan-8-ol
CID 166546780
CID 166549840
CID 166549840
N-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)-3-pyridinyl]pent-4-ynyl]morpholine-4-carboxamide
CID 167427375
(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
CID 166546572
1-[3-[1-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxyethyl]azetidin-1-yl]ethanone
CID 166550029
2-[1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]azetidin-3-yl]acetonitrile
CID 175860103
6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 167425499
4-[3-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]-1-methylpiperazin-2-one
CID 167440710
6-[[2-[(3S,4R)-3-fluoro-4-hydroxy-3-methylpiperidin-1-yl]pyrimidin-4-yl]amino]-N-(3-hydroxycyclobutyl)-4-propan-2-yl-2,7-naphthyridine-1-carboxamide
CID 166549849

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 144767836) is 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol is [H]/N=C(/c1cnc(Nc2ccnc(N3CCC(O)C(C)(C)C3)n2)cc1NC(C)C)N1CCOCC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is CELTUZKVXHLCNE-LVWGJNHUSA-N. The full InChI is InChI=1S/C24H36N8O2/c1-16(2)28-18-13-21(27-14-17(18)22(25)31-9-11-34-12-10-31)29-20-5-7-26-23(30-20)32-8-6-19(33)24(3,4)15-32/h5,7,13-14,16,19,25,33H,6,8-12,15H2,1-4H3,(H2,26,27,28,29,30)/b25-22-.
What are the key properties of 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol?
3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 468.61 g/mol, XLogP of 2.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[5-(morpholine-4-carboximidoyl)-4-(propan-2-ylamino)-2-pyridinyl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 144767836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).