(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one

C23H27N7O2 — CID 175274307

IUPAC(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
SMILESC[C@@H](OCCc1cn[nH]n1)C(=O)C1Cc2cnc(NC3Cc4ccccc4C3)nc2CN1
InChIInChI=1S/C23H27N7O2/c1-14(32-7-6-18-12-26-30-29-18)22(31)20-10-17-11-25-23(28-21(17)13-24-20)27-19-8-15-4-2-3-5-16(15)9-19/h2-5,11-12,14,19-20,24H,6-10,13H2,1H3,(H,25,27,28)(H,26,29,30)/t14-,20?/m1/s1
InChIKeyOPVCSKYXETVZTJ-QMRFKDRMSA-N
MW433.52 g/mol
LogP1.41
Rot. Bonds8

About (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one

(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one (PubChem CID 175274307) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
PubChem CID175274307
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one
SMILESC[C@@H](OCCc1cn[nH]n1)C(=O)C1Cc2cnc(NC3Cc4ccccc4C3)nc2CN1
InChIInChI=1S/C23H27N7O2/c1-14(32-7-6-18-12-26-30-29-18)22(31)20-10-17-11-25-23(28-21(17)13-24-20)27-19-8-15-4-2-3-5-16(15)9-19/h2-5,11-12,14,19-20,24H,6-10,13H2,1H3,(H,25,27,28)(H,26,29,30)/t14-,20?/m1/s1
InChIKeyOPVCSKYXETVZTJ-QMRFKDRMSA-N
XLogP1.41
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The IUPAC name of (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one (CID 175274307) is (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one.
What is the SMILES notation for (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The canonical SMILES for (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one is C[C@@H](OCCc1cn[nH]n1)C(=O)C1Cc2cnc(NC3Cc4ccccc4C3)nc2CN1.
What is the InChIKey of (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
The InChIKey is OPVCSKYXETVZTJ-QMRFKDRMSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14(32-7-6-18-12-26-30-29-18)22(31)20-10-17-11-25-23(28-21(17)13-24-20)27-19-8-15-4-2-3-5-16(15)9-19/h2-5,11-12,14,19-20,24H,6-10,13H2,1H3,(H,25,27,28)(H,26,29,30)/t14-,20?/m1/s1.
What are the key properties of (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one?
(2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one has a molecular weight of 433.52 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,3-dihydro-1H-inden-2-ylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-6-yl]-2-[2-(2H-triazol-4-yl)ethoxy]propan-1-one is sourced from PubChem (CID 175274307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).