2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine

C23H21FN6O — CID 11091013

IUPAC2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine
SMILESC=CCOC1(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N)CC1
InChIInChI=1S/C23H21FN6O/c1-2-12-31-23(9-10-23)17-13-27-21(28-20(17)25)19-16-7-5-11-26-22(16)30(29-19)14-15-6-3-4-8-18(15)24/h2-8,11,13H,1,9-10,12,14H2,(H2,25,27,28)
InChIKeyYEVJXWNVMMPCJC-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.85
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine

2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine (PubChem CID 11091013) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine
PubChem CID11091013
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine
SMILESC=CCOC1(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N)CC1
InChIInChI=1S/C23H21FN6O/c1-2-12-31-23(9-10-23)17-13-27-21(28-20(17)25)19-16-7-5-11-26-22(16)30(29-19)14-15-6-3-4-8-18(15)24/h2-8,11,13H,1,9-10,12,14H2,(H2,25,27,28)
InChIKeyYEVJXWNVMMPCJC-UHFFFAOYSA-N
XLogP3.85
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine (CID 11091013) is 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine is C=CCOC1(c2cnc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2N)CC1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine?
The InChIKey is YEVJXWNVMMPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-2-12-31-23(9-10-23)17-13-27-21(28-20(17)25)19-16-7-5-11-26-22(16)30(29-19)14-15-6-3-4-8-18(15)24/h2-8,11,13H,1,9-10,12,14H2,(H2,25,27,28).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine has a molecular weight of 416.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(1-prop-2-enoxycyclopropyl)pyrimidin-4-amine is sourced from PubChem (CID 11091013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).