4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine

C29H33N9 — CID 164624258

IUPAC4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
SMILESCCN1CCN(c2ncnc3cc(Nc4nccc(-c5ccc6nn(C)c(C(C)C)c6c5)n4)ccc23)CC1
InChIInChI=1S/C29H33N9/c1-5-37-12-14-38(15-13-37)28-22-8-7-21(17-26(22)31-18-32-28)33-29-30-11-10-24(34-29)20-6-9-25-23(16-20)27(19(2)3)36(4)35-25/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,33,34)
InChIKeyGTHTUFBVEUQVRV-UHFFFAOYSA-N
MW507.65 g/mol
LogP4.98
Rot. Bonds6

About 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine

4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine (PubChem CID 164624258) has the molecular formula C29H33N9 and a molecular weight of 507.65 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
PubChem CID164624258
Molecular FormulaC29H33N9
Molecular Weight507.65 g/mol
Exact Mass507.29
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine
SMILESCCN1CCN(c2ncnc3cc(Nc4nccc(-c5ccc6nn(C)c(C(C)C)c6c5)n4)ccc23)CC1
InChIInChI=1S/C29H33N9/c1-5-37-12-14-38(15-13-37)28-22-8-7-21(17-26(22)31-18-32-28)33-29-30-11-10-24(34-29)20-6-9-25-23(16-20)27(19(2)3)36(4)35-25/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,33,34)
InChIKeyGTHTUFBVEUQVRV-UHFFFAOYSA-N
XLogP4.98
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine (CID 164624258) is 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine is CCN1CCN(c2ncnc3cc(Nc4nccc(-c5ccc6nn(C)c(C(C)C)c6c5)n4)ccc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
The InChIKey is GTHTUFBVEUQVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9/c1-5-37-12-14-38(15-13-37)28-22-8-7-21(17-26(22)31-18-32-28)33-29-30-11-10-24(34-29)20-6-9-25-23(16-20)27(19(2)3)36(4)35-25/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,33,34).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine?
4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine has a molecular weight of 507.65 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-[4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]quinazolin-7-amine is sourced from PubChem (CID 164624258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).