trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide

C23H28N6O4 — CID 170688447

IUPACtrans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
SMILESCOc1ncnc(OC2CC2)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@H]3OCCN(C)C)ccc12
InChIInChI=1S/C23H28N6O4/c1-29(2)8-9-32-17-10-15(17)21(30)28-18-7-6-14-16(11-24-20(14)27-18)19-22(31-3)25-12-26-23(19)33-13-4-5-13/h6-7,11-13,15,17H,4-5,8-10H2,1-3H3,(H2,24,27,28,30)/t15-,17-/m1/s1
InChIKeyGCDSTUHGDYWUML-NVXWUHKLSA-N
MW452.52 g/mol
LogP2.47
Rot. Bonds10

About trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide (PubChem CID 170688447) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
PubChem CID170688447
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Nametrans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide
SMILESCOc1ncnc(OC2CC2)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@H]3OCCN(C)C)ccc12
InChIInChI=1S/C23H28N6O4/c1-29(2)8-9-32-17-10-15(17)21(30)28-18-7-6-14-16(11-24-20(14)27-18)19-22(31-3)25-12-26-23(19)33-13-4-5-13/h6-7,11-13,15,17H,4-5,8-10H2,1-3H3,(H2,24,27,28,30)/t15-,17-/m1/s1
InChIKeyGCDSTUHGDYWUML-NVXWUHKLSA-N
XLogP2.47
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide (CID 170688447) is trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide is COc1ncnc(OC2CC2)c1-c1c[nH]c2nc(NC(=O)[C@@H]3C[C@H]3OCCN(C)C)ccc12.
What is the InChIKey of trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide?
The InChIKey is GCDSTUHGDYWUML-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-29(2)8-9-32-17-10-15(17)21(30)28-18-7-6-14-16(11-24-20(14)27-18)19-22(31-3)25-12-26-23(19)33-13-4-5-13/h6-7,11-13,15,17H,4-5,8-10H2,1-3H3,(H2,24,27,28,30)/t15-,17-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide has a molecular weight of 452.52 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(4-cyclopropyloxy-6-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]-2-[2-(dimethylamino)ethoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 170688447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).