2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

C29H34N10O2 — CID 135382011

IUPAC2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CCN2CCOCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H34N10O2/c40-28(38-8-6-26-27(18-38)34-36-33-26)19-39-17-24(25(35-39)5-7-37-9-11-41-12-10-37)22-15-30-29(31-16-22)32-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23H,5-14,18-19H2,(H,30,31,32)(H,33,34,36)
InChIKeyVLHWNGXLXZPNOO-UHFFFAOYSA-N
MW554.66 g/mol
LogP1.50
Rot. Bonds8

About 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone

2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (PubChem CID 135382011) has the molecular formula C29H34N10O2 and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
PubChem CID135382011
Molecular FormulaC29H34N10O2
Molecular Weight554.66 g/mol
Exact Mass554.29
IUPAC Name2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone
SMILESO=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CCN2CCOCC2)n1)N1CCc2n[nH]nc2C1
InChIInChI=1S/C29H34N10O2/c40-28(38-8-6-26-27(18-38)34-36-33-26)19-39-17-24(25(35-39)5-7-37-9-11-41-12-10-37)22-15-30-29(31-16-22)32-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23H,5-14,18-19H2,(H,30,31,32)(H,33,34,36)
InChIKeyVLHWNGXLXZPNOO-UHFFFAOYSA-N
XLogP1.50
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.66
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The IUPAC name of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone (CID 135382011) is 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The canonical SMILES for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is O=C(Cn1cc(-c2cnc(NC3Cc4ccccc4C3)nc2)c(CCN2CCOCC2)n1)N1CCc2n[nH]nc2C1.
What is the InChIKey of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
The InChIKey is VLHWNGXLXZPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N10O2/c40-28(38-8-6-26-27(18-38)34-36-33-26)19-39-17-24(25(35-39)5-7-37-9-11-41-12-10-37)22-15-30-29(31-16-22)32-23-13-20-3-1-2-4-21(20)14-23/h1-4,15-17,23H,5-14,18-19H2,(H,30,31,32)(H,33,34,36).
What are the key properties of 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone?
2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone has a molecular weight of 554.66 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-3-(2-morpholin-4-ylethyl)pyrazol-1-yl]-1-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 135382011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).