3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one

C25H30N10O — CID 90391637

IUPAC3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(CCC(=O)N2CCC(Nc3ncc4nnn(-c5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C25H30N10O/c1-32-11-13-33(14-12-32)9-7-23(36)34-10-6-19(17-34)28-25-27-16-22-24(29-25)35(31-30-22)20-4-5-21-18(15-20)3-2-8-26-21/h2-5,8,15-16,19H,6-7,9-14,17H2,1H3,(H,27,28,29)
InChIKeyBYVXDLVDVAHPOO-UHFFFAOYSA-N
MW486.58 g/mol
LogP1.41
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one

3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90391637) has the molecular formula C25H30N10O and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90391637
Molecular FormulaC25H30N10O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one
SMILESCN1CCN(CCC(=O)N2CCC(Nc3ncc4nnn(-c5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C25H30N10O/c1-32-11-13-33(14-12-32)9-7-23(36)34-10-6-19(17-34)28-25-27-16-22-24(29-25)35(31-30-22)20-4-5-21-18(15-20)3-2-8-26-21/h2-5,8,15-16,19H,6-7,9-14,17H2,1H3,(H,27,28,29)
InChIKeyBYVXDLVDVAHPOO-UHFFFAOYSA-N
XLogP1.41
TPSA108.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one (CID 90391637) is 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one is CN1CCN(CCC(=O)N2CCC(Nc3ncc4nnn(-c5ccc6ncccc6c5)c4n3)C2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is BYVXDLVDVAHPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N10O/c1-32-11-13-33(14-12-32)9-7-23(36)34-10-6-19(17-34)28-25-27-16-22-24(29-25)35(31-30-22)20-4-5-21-18(15-20)3-2-8-26-21/h2-5,8,15-16,19H,6-7,9-14,17H2,1H3,(H,27,28,29).
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one?
3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 486.58 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-[3-[(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90391637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).