8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine

C16H21IN4O3 — CID 137409197

IUPAC8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
SMILESCOCC(C)Nc1ncc2c(OC3CCOCC3)ncc(I)c2n1
InChIInChI=1S/C16H21IN4O3/c1-10(9-22-2)20-16-19-7-12-14(21-16)13(17)8-18-15(12)24-11-3-5-23-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20,21)
InChIKeyMZTSWYPSLSLOER-UHFFFAOYSA-N
MW444.27 g/mol
LogP2.63
Rot. Bonds6

About 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine

8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine (PubChem CID 137409197) has the molecular formula C16H21IN4O3 and a molecular weight of 444.27 g/mol. Its IUPAC name is 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
PubChem CID137409197
Molecular FormulaC16H21IN4O3
Molecular Weight444.27 g/mol
Exact Mass444.07
IUPAC Name8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
SMILESCOCC(C)Nc1ncc2c(OC3CCOCC3)ncc(I)c2n1
InChIInChI=1S/C16H21IN4O3/c1-10(9-22-2)20-16-19-7-12-14(21-16)13(17)8-18-15(12)24-11-3-5-23-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20,21)
InChIKeyMZTSWYPSLSLOER-UHFFFAOYSA-N
XLogP2.63
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155100440
8-(1,4-dioxaspiro[4.5]decan-8-yl)-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137409168
N-[(2S)-1-methoxypropan-2-yl]-5-(oxan-4-yloxy)-8-[(3S)-piperidin-3-yl]pyrido[4,3-d]pyrimidin-2-amine
CID 137420260
N-[(2S)-1-methoxypropan-2-yl]-8-[(3S)-1-methylpiperidin-3-yl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine
CID 137420280
3-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]benzenesulfonamide
CID 137420298
5-chloro-8-iodo-N-[(2S)-1-methoxypropan-2-yl]pyrido[4,3-d]pyrimidin-2-amine
CID 137409159
4-[5-ethoxy-2-[[(2S)-1-methoxypropan-2-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137420172
4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[(4R)-1,2,2-trimethylpiperidin-4-yl]oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419907
4-[5-[1-(2-methoxyethyl)piperidin-4-yl]oxy-2-(pentan-2-ylamino)pyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 137419878
[4-[2-[(2R)-3-methoxy-2-methylpropyl]-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-8-yl]phenyl]methanol
CID 161466764
4-[2-[[(2R)-butan-2-yl]amino]-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-8-yl]cyclohexan-1-ol
CID 155120196
4-cyclopropyl-N-[(2S)-1-methoxypropan-2-yl]-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-2-amine
CID 95857500

Frequently Asked Questions

What is the IUPAC name of 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine (CID 137409197) is 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine is COCC(C)Nc1ncc2c(OC3CCOCC3)ncc(I)c2n1.
What is the InChIKey of 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is MZTSWYPSLSLOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21IN4O3/c1-10(9-22-2)20-16-19-7-12-14(21-16)13(17)8-18-15(12)24-11-3-5-23-6-4-11/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,20,21).
What are the key properties of 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine?
8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 444.27 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-N-(1-methoxypropan-2-yl)-5-(oxan-4-yloxy)pyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 137409197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).