2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

C22H25N9 — CID 78322559

IUPAC2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCNc1ncc(-c2ccnc(Nc3ccc(NC4CCN(C)CC4)nc3)n2)cc1C#N
InChIInChI=1S/C22H25N9/c1-24-21-15(12-23)11-16(13-27-21)19-5-8-25-22(30-19)29-18-3-4-20(26-14-18)28-17-6-9-31(2)10-7-17/h3-5,8,11,13-14,17H,6-7,9-10H2,1-2H3,(H,24,27)(H,26,28)(H,25,29,30)
InChIKeyNJEDMUVUHDHHJU-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.10
Rot. Bonds6

About 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile

2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (PubChem CID 78322559) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
PubChem CID78322559
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
SMILESCNc1ncc(-c2ccnc(Nc3ccc(NC4CCN(C)CC4)nc3)n2)cc1C#N
InChIInChI=1S/C22H25N9/c1-24-21-15(12-23)11-16(13-27-21)19-5-8-25-22(30-19)29-18-3-4-20(26-14-18)28-17-6-9-31(2)10-7-17/h3-5,8,11,13-14,17H,6-7,9-10H2,1-2H3,(H,24,27)(H,26,28)(H,25,29,30)
InChIKeyNJEDMUVUHDHHJU-UHFFFAOYSA-N
XLogP3.10
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile (CID 78322559) is 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is CNc1ncc(-c2ccnc(Nc3ccc(NC4CCN(C)CC4)nc3)n2)cc1C#N.
What is the InChIKey of 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
The InChIKey is NJEDMUVUHDHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c1-24-21-15(12-23)11-16(13-27-21)19-5-8-25-22(30-19)29-18-3-4-20(26-14-18)28-17-6-9-31(2)10-7-17/h3-5,8,11,13-14,17H,6-7,9-10H2,1-2H3,(H,24,27)(H,26,28)(H,25,29,30).
What are the key properties of 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile?
2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile has a molecular weight of 415.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-[2-[[6-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 78322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).