N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

C21H23N5O4 — CID 156517484

IUPACN-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2COCCO2)oc2c1-c1nn(Cc3ncccn3)cc1CC2
InChIInChI=1S/C21H23N5O4/c1-13-18-16(30-20(13)21(27)24-9-15-12-28-7-8-29-15)4-3-14-10-26(25-19(14)18)11-17-22-5-2-6-23-17/h2,5-6,10,15H,3-4,7-9,11-12H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyDLDDEKWLXMAZLJ-OAHLLOKOSA-N
MW409.45 g/mol
LogP1.53
Rot. Bonds5

About N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide

N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (PubChem CID 156517484) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.

Molecular Properties

Compound NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
PubChem CID156517484
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC NameN-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2COCCO2)oc2c1-c1nn(Cc3ncccn3)cc1CC2
InChIInChI=1S/C21H23N5O4/c1-13-18-16(30-20(13)21(27)24-9-15-12-28-7-8-29-15)4-3-14-10-26(25-19(14)18)11-17-22-5-2-6-23-17/h2,5-6,10,15H,3-4,7-9,11-12H2,1H3,(H,24,27)/t15-/m1/s1
InChIKeyDLDDEKWLXMAZLJ-OAHLLOKOSA-N
XLogP1.53
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The IUPAC name of N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide (CID 156517484) is N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide.
What is the SMILES notation for N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The canonical SMILES for N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is Cc1c(C(=O)NC[C@@H]2COCCO2)oc2c1-c1nn(Cc3ncccn3)cc1CC2.
What is the InChIKey of N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
The InChIKey is DLDDEKWLXMAZLJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-13-18-16(30-20(13)21(27)24-9-15-12-28-7-8-29-15)4-3-14-10-26(25-19(14)18)11-17-22-5-2-6-23-17/h2,5-6,10,15H,3-4,7-9,11-12H2,1H3,(H,24,27)/t15-/m1/s1.
What are the key properties of N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide?
N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,4-dioxan-2-yl]methyl]-8-methyl-2-(pyrimidin-2-ylmethyl)-4,5-dihydrofuro[2,3-g]indazole-7-carboxamide is sourced from PubChem (CID 156517484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).