N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

C23H22ClFN4O3 — CID 58310756

IUPACN-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCOc1cc(-c2ccnc(N)n2)c(F)cc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H22ClFN4O3/c1-2-7-31-21-10-16(18-5-6-27-23(26)29-18)17(25)11-19(21)28-22(30)14-8-13-9-15(24)3-4-20(13)32-12-14/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyZSEAUOOOGNPQDA-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.50
Rot. Bonds6

About N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 58310756) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID58310756
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC NameN-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCOc1cc(-c2ccnc(N)n2)c(F)cc1NC(=O)C1COc2ccc(Cl)cc2C1
InChIInChI=1S/C23H22ClFN4O3/c1-2-7-31-21-10-16(18-5-6-27-23(26)29-18)17(25)11-19(21)28-22(30)14-8-13-9-15(24)3-4-20(13)32-12-14/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,28,30)(H2,26,27,29)
InChIKeyZSEAUOOOGNPQDA-UHFFFAOYSA-N
XLogP4.50
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (CID 58310756) is N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is CCCOc1cc(-c2ccnc(N)n2)c(F)cc1NC(=O)C1COc2ccc(Cl)cc2C1.
What is the InChIKey of N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZSEAUOOOGNPQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-2-7-31-21-10-16(18-5-6-27-23(26)29-18)17(25)11-19(21)28-22(30)14-8-13-9-15(24)3-4-20(13)32-12-14/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,28,30)(H2,26,27,29).
What are the key properties of N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopyrimidin-4-yl)-5-fluoro-2-propoxyphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 58310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).