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

IUPAC2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
InChIInChI=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)
InChIKeyBXNPMKUGMSFVIC-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.70
Rot. Bonds5

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 Name2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155521427
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name2-[(2-methyl-6-morpholin-4-yl-3-pyridinyl)amino]-4-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCc1nc(N2CCOCC2)ccc1Nc1nc(NC2CCOCC2)c2c(C#N)c[nH]c2n1
InChIInChI=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)
InChIKeyBXNPMKUGMSFVIC-UHFFFAOYSA-N
XLogP2.70
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).