N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

C22H27ClN6O3 — CID 11317087

IUPACN-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1
InChIInChI=1S/C22H27ClN6O3/c1-14(2)32-18-11-15(31-9-8-29-6-4-5-7-29)10-17-19(18)21(26-13-25-17)27-20-16(23)12-24-22(28-20)30-3/h10-14H,4-9H2,1-3H3,(H,24,25,26,27,28)
InChIKeyGIPHCCRGIGULJD-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.09
Rot. Bonds9

About N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine

N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (PubChem CID 11317087) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
PubChem CID11317087
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC NameN-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
SMILESCOc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1
InChIInChI=1S/C22H27ClN6O3/c1-14(2)32-18-11-15(31-9-8-29-6-4-5-7-29)10-17-19(18)21(26-13-25-17)27-20-16(23)12-24-22(28-20)30-3/h10-14H,4-9H2,1-3H3,(H,24,25,26,27,28)
InChIKeyGIPHCCRGIGULJD-UHFFFAOYSA-N
XLogP4.09
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The IUPAC name of N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine (CID 11317087) is N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine.
What is the SMILES notation for N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The canonical SMILES for N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is COc1ncc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1.
What is the InChIKey of N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
The InChIKey is GIPHCCRGIGULJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-14(2)32-18-11-15(31-9-8-29-6-4-5-7-29)10-17-19(18)21(26-13-25-17)27-20-16(23)12-24-22(28-20)30-3/h10-14H,4-9H2,1-3H3,(H,24,25,26,27,28).
What are the key properties of N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine?
N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine has a molecular weight of 458.95 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine is sourced from PubChem (CID 11317087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).