[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone

C23H28N6O3 — CID 118286279

IUPAC[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN4CCC[C@@H]4C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C23H28N6O3/c1-3-32-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-15(13-19(18)31-2)22(30)29-12-11-28-10-4-5-16(28)14-29/h6-9,13,16H,3-5,10-12,14H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyDBMBMBNEFVQIKO-MRXNPFEDSA-N
MW436.52 g/mol
LogP3.03
Rot. Bonds6

About [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone

[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone (PubChem CID 118286279) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
PubChem CID118286279
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone
SMILESCCOc1nc(Nc2ccc(C(=O)N3CCN4CCC[C@@H]4C3)cc2OC)nc2[nH]ccc12
InChIInChI=1S/C23H28N6O3/c1-3-32-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-15(13-19(18)31-2)22(30)29-12-11-28-10-4-5-16(28)14-29/h6-9,13,16H,3-5,10-12,14H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1
InChIKeyDBMBMBNEFVQIKO-MRXNPFEDSA-N
XLogP3.03
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The IUPAC name of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone (CID 118286279) is [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone.
What is the SMILES notation for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The canonical SMILES for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone is CCOc1nc(Nc2ccc(C(=O)N3CCN4CCC[C@@H]4C3)cc2OC)nc2[nH]ccc12.
What is the InChIKey of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
The InChIKey is DBMBMBNEFVQIKO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-32-21-17-8-9-24-20(17)26-23(27-21)25-18-7-6-15(13-19(18)31-2)22(30)29-12-11-28-10-4-5-16(28)14-29/h6-9,13,16H,3-5,10-12,14H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1.
What are the key properties of [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone?
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone has a molecular weight of 436.52 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3-methoxyphenyl]methanone is sourced from PubChem (CID 118286279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).