[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate

C28H30N8O3 — CID 45483696

IUPAC[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
SMILESCCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIInChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
InChIKeyMZXYVIPIHWTADU-LWAJAQLZSA-N
MW526.60 g/mol
LogP3.10
Rot. Bonds6

About [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate

[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate (PubChem CID 45483696) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Name[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
PubChem CID45483696
Molecular FormulaC28H30N8O3
Molecular Weight526.60 g/mol
Exact Mass526.24
IUPAC Name[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate
SMILESCCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIInChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1
InChIKeyMZXYVIPIHWTADU-LWAJAQLZSA-N
XLogP3.10
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The IUPAC name of [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate (CID 45483696) is [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate.
What is the SMILES notation for [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The canonical SMILES for [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate is CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1.
What is the InChIKey of [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
The InChIKey is MZXYVIPIHWTADU-LWAJAQLZSA-N. The full InChI is InChI=1S/C28H30N8O3/c1-2-22-24-26(30-17-31-27(24)34-25(22)35-28(37)39-16-21-15-38-11-10-29-21)33-20-8-9-23-19(12-20)13-32-36(23)14-18-6-4-3-5-7-18/h3-9,12-13,17,21,27,29H,2,10-11,14-16H2,1H3,(H,30,31,33)(H,34,35,37)/t21-,27?/m0/s1.
What are the key properties of [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate?
[(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate has a molecular weight of 526.60 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-morpholin-3-yl]methyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethyl-7aH-pyrrolo[2,3-d]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 45483696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).