6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

C20H17ClFN5O — CID 160985688

IUPAC6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)n[nH]1
InChIInChI=1S/C20H17ClFN5O/c1-3-4-13-9-18(27-26-13)24-17-10-16(21)23-20(25-17)28-15-6-5-12-7-11(2)8-14(12)19(15)22/h3-6,8-10H,7H2,1-2H3,(H2,23,24,25,26,27)/b4-3+
InChIKeyTTYGDYKKMSNZGI-ONEGZZNKSA-N
MW397.84 g/mol
LogP5.52
Rot. Bonds5

About 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine

6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 160985688) has the molecular formula C20H17ClFN5O and a molecular weight of 397.84 g/mol. Its IUPAC name is 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID160985688
Molecular FormulaC20H17ClFN5O
Molecular Weight397.84 g/mol
Exact Mass397.11
IUPAC Name6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESC/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)n[nH]1
InChIInChI=1S/C20H17ClFN5O/c1-3-4-13-9-18(27-26-13)24-17-10-16(21)23-20(25-17)28-15-6-5-12-7-11(2)8-14(12)19(15)22/h3-6,8-10H,7H2,1-2H3,(H2,23,24,25,26,27)/b4-3+
InChIKeyTTYGDYKKMSNZGI-ONEGZZNKSA-N
XLogP5.52
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.84
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 160985688) is 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is C/C=C/c1cc(Nc2cc(Cl)nc(Oc3ccc4c(c3F)C=C(C)C4)n2)n[nH]1.
What is the InChIKey of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is TTYGDYKKMSNZGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H17ClFN5O/c1-3-4-13-9-18(27-26-13)24-17-10-16(21)23-20(25-17)28-15-6-5-12-7-11(2)8-14(12)19(15)22/h3-6,8-10H,7H2,1-2H3,(H2,23,24,25,26,27)/b4-3+.
What are the key properties of 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine?
6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 397.84 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 160985688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).