3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate

C23H29N7O4 — CID 172866527

IUPAC3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate
SMILESCc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1.O.O
InChIInChI=1S/C23H25N7O2.2H2O/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16;;/h6-14H,1-5H3,(H,25,27);2*1H2
InChIKeyHGTIRPPJQQAIKG-UHFFFAOYSA-N
MW467.53 g/mol
LogP1.91
Rot. Bonds6

About 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate

3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate (PubChem CID 172866527) has the molecular formula C23H29N7O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate.

Molecular Properties

Compound Name3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate
PubChem CID172866527
Molecular FormulaC23H29N7O4
Molecular Weight467.53 g/mol
Exact Mass467.23
IUPAC Name3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate
SMILESCc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1.O.O
InChIInChI=1S/C23H25N7O2.2H2O/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16;;/h6-14H,1-5H3,(H,25,27);2*1H2
InChIKeyHGTIRPPJQQAIKG-UHFFFAOYSA-N
XLogP1.91
TPSA162.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate?
The IUPAC name of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate (CID 172866527) is 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate.
What is the SMILES notation for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate?
The canonical SMILES for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate is Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1.O.O.
What is the InChIKey of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate?
The InChIKey is HGTIRPPJQQAIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2.2H2O/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16;;/h6-14H,1-5H3,(H,25,27);2*1H2.
What are the key properties of 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate?
3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate has a molecular weight of 467.53 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-methyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]-2-pyridinyl]-2-(propan-2-ylamino)pyrimidin-4-one;dihydrate is sourced from PubChem (CID 172866527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).