5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide

C21H23N7O2 — CID 163713310

IUPAC5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H](C)CCNc2ncc3c(n2)OCC=C3)c1
InChIInChI=1S/C21H23N7O2/c1-14-5-6-18(28-24-9-10-25-28)17(12-14)19(29)26-15(2)7-8-22-21-23-13-16-4-3-11-30-20(16)27-21/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,26,29)(H,22,23,27)/t15-/m1/s1
InChIKeyKLDPTAAWXATDSU-OAHLLOKOSA-N
MW405.46 g/mol
LogP2.39
Rot. Bonds7

About 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide

5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide (PubChem CID 163713310) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound Name5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide
PubChem CID163713310
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide
SMILESCc1ccc(-n2nccn2)c(C(=O)N[C@H](C)CCNc2ncc3c(n2)OCC=C3)c1
InChIInChI=1S/C21H23N7O2/c1-14-5-6-18(28-24-9-10-25-28)17(12-14)19(29)26-15(2)7-8-22-21-23-13-16-4-3-11-30-20(16)27-21/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,26,29)(H,22,23,27)/t15-/m1/s1
InChIKeyKLDPTAAWXATDSU-OAHLLOKOSA-N
XLogP2.39
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide?
The IUPAC name of 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide (CID 163713310) is 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N[C@H](C)CCNc2ncc3c(n2)OCC=C3)c1.
What is the InChIKey of 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide?
The InChIKey is KLDPTAAWXATDSU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-14-5-6-18(28-24-9-10-25-28)17(12-14)19(29)26-15(2)7-8-22-21-23-13-16-4-3-11-30-20(16)27-21/h3-6,9-10,12-13,15H,7-8,11H2,1-2H3,(H,26,29)(H,22,23,27)/t15-/m1/s1.
What are the key properties of 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide?
5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide has a molecular weight of 405.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2R)-4-(7H-pyrano[2,3-d]pyrimidin-2-ylamino)butan-2-yl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 163713310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).