2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride

C20H27Cl2N7 — CID 121267176

IUPAC2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
SMILESCCCNC1CCN(c2nc(-c3c(N)cccc3N)nc3cccnc23)C1.Cl.Cl
InChIInChI=1S/C20H25N7.2ClH/c1-2-9-23-13-8-11-27(12-13)20-18-16(7-4-10-24-18)25-19(26-20)17-14(21)5-3-6-15(17)22;;/h3-7,10,13,23H,2,8-9,11-12,21-22H2,1H3;2*1H
InChIKeyCXJBIMQOCCLJDO-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride

2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride (PubChem CID 121267176) has the molecular formula C20H27Cl2N7 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Name2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
PubChem CID121267176
Molecular FormulaC20H27Cl2N7
Molecular Weight436.39 g/mol
Exact Mass435.17
IUPAC Name2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride
SMILESCCCNC1CCN(c2nc(-c3c(N)cccc3N)nc3cccnc23)C1.Cl.Cl
InChIInChI=1S/C20H25N7.2ClH/c1-2-9-23-13-8-11-27(12-13)20-18-16(7-4-10-24-18)25-19(26-20)17-14(21)5-3-6-15(17)22;;/h3-7,10,13,23H,2,8-9,11-12,21-22H2,1H3;2*1H
InChIKeyCXJBIMQOCCLJDO-UHFFFAOYSA-N
XLogP3.28
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The IUPAC name of 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride (CID 121267176) is 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride.
What is the SMILES notation for 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The canonical SMILES for 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride is CCCNC1CCN(c2nc(-c3c(N)cccc3N)nc3cccnc23)C1.Cl.Cl.
What is the InChIKey of 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
The InChIKey is CXJBIMQOCCLJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7.2ClH/c1-2-9-23-13-8-11-27(12-13)20-18-16(7-4-10-24-18)25-19(26-20)17-14(21)5-3-6-15(17)22;;/h3-7,10,13,23H,2,8-9,11-12,21-22H2,1H3;2*1H.
What are the key properties of 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride?
2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride has a molecular weight of 436.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(propylamino)pyrrolidin-1-yl]pyrido[3,2-d]pyrimidin-2-yl]benzene-1,3-diamine;dihydrochloride is sourced from PubChem (CID 121267176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).