3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide

C24H23N9O — CID 57335985

IUPAC3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(N)=O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H23N9O/c1-32-14-16(12-29-32)15-9-18-19(13-28-23(18)27-11-15)20-10-22(31-24(26)30-20)33(8-7-21(25)34)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H2,25,34)(H,27,28)(H2,26,30,31)
InChIKeyMKBVASLXGYMWKZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.02
Rot. Bonds7

About 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide

3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide (PubChem CID 57335985) has the molecular formula C24H23N9O and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide.

Molecular Properties

Compound Name3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
PubChem CID57335985
Molecular FormulaC24H23N9O
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide
SMILESCn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(N)=O)c5ccccc5)nc(N)n4)c3c2)cn1
InChIInChI=1S/C24H23N9O/c1-32-14-16(12-29-32)15-9-18-19(13-28-23(18)27-11-15)20-10-22(31-24(26)30-20)33(8-7-21(25)34)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H2,25,34)(H,27,28)(H2,26,30,31)
InChIKeyMKBVASLXGYMWKZ-UHFFFAOYSA-N
XLogP3.02
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The IUPAC name of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide (CID 57335985) is 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide.
What is the SMILES notation for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The canonical SMILES for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide is Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC(N)=O)c5ccccc5)nc(N)n4)c3c2)cn1.
What is the InChIKey of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
The InChIKey is MKBVASLXGYMWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N9O/c1-32-14-16(12-29-32)15-9-18-19(13-28-23(18)27-11-15)20-10-22(31-24(26)30-20)33(8-7-21(25)34)17-5-3-2-4-6-17/h2-6,9-14H,7-8H2,1H3,(H2,25,34)(H,27,28)(H2,26,30,31).
What are the key properties of 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide?
3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide has a molecular weight of 453.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-amino-6-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]anilino)propanamide is sourced from PubChem (CID 57335985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).