2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C₂₂H₂₆N₈O₂ — CID 155521427

About 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155521427) has the molecular formula C₂₂H₂₆N₈O₂ and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• PubChem CID: 155521427
• Molecular Formula: C₂₂H₂₆N₈O₂
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.22
• IUPAC Name: 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
• SMILES: Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
• InChI: InChI=1S/C22H26N8O2/c1-14-17(2-3-18(25-14)30-6-10-32-11-7-30)27-22-28-20-19(15(12-23)13-24-20)21(29-22)26-16-4-8-31-9-5-16/h2-3,13,16H,4-11H2,1H3,(H3,24,26,27,28,29)
• InChIKey: BXNPMKUGMSFVIC-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155521427) is 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is Cc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1.

What is the InChIKey of 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

The InChIKey is BXNPMKUGMSFVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-14-17(2-3-18(25-14)30-6-10-32-11-7-30)27-22-28-20-19(15(12-23)13-24-20)21(29-22)26-16-4-8-31-9-5-16/h2-3,13,16H,4-11H2,1H3,(H3,24,26,27,28,29).

What are the key properties of 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?

2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 434.50 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155521427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155521427 — identifiers, structure, computed properties (public domain)

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