(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol

C25H26N8O3 — CID 57335270

IUPAC(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
SMILESCOc1ccc(N(C[C@H](O)CO)c2cc(-c3c[nH]c4ncc(-c5cnn(C)c5)cc34)nc(N)n2)cc1
InChIInChI=1S/C25H26N8O3/c1-32-12-16(10-29-32)15-7-20-21(11-28-24(20)27-9-15)22-8-23(31-25(26)30-22)33(13-18(35)14-34)17-3-5-19(36-2)6-4-17/h3-12,18,34-35H,13-14H2,1-2H3,(H,27,28)(H2,26,30,31)/t18-/m0/s1
InChIKeyDEOSNYWREMRRNA-SFHVURJKSA-N
MW486.54 g/mol
LogP2.50
Rot. Bonds8

About (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol

(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol (PubChem CID 57335270) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
PubChem CID57335270
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Name(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol
SMILESCOc1ccc(N(C[C@H](O)CO)c2cc(-c3c[nH]c4ncc(-c5cnn(C)c5)cc34)nc(N)n2)cc1
InChIInChI=1S/C25H26N8O3/c1-32-12-16(10-29-32)15-7-20-21(11-28-24(20)27-9-15)22-8-23(31-25(26)30-22)33(13-18(35)14-34)17-3-5-19(36-2)6-4-17/h3-12,18,34-35H,13-14H2,1-2H3,(H,27,28)(H2,26,30,31)/t18-/m0/s1
InChIKeyDEOSNYWREMRRNA-SFHVURJKSA-N
XLogP2.50
TPSA151.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol?
The IUPAC name of (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol (CID 57335270) is (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol is COc1ccc(N(C[C@H](O)CO)c2cc(-c3c[nH]c4ncc(-c5cnn(C)c5)cc34)nc(N)n2)cc1.
What is the InChIKey of (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol?
The InChIKey is DEOSNYWREMRRNA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-32-12-16(10-29-32)15-7-20-21(11-28-24(20)27-9-15)22-8-23(31-25(26)30-22)33(13-18(35)14-34)17-3-5-19(36-2)6-4-17/h3-12,18,34-35H,13-14H2,1-2H3,(H,27,28)(H2,26,30,31)/t18-/m0/s1.
What are the key properties of (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol?
(2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol has a molecular weight of 486.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]-4-methoxyanilino)propane-1,2-diol is sourced from PubChem (CID 57335270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).