4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine

C19H21ClN6 — CID 118976923

IUPAC4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
SMILESCN[C@H]1CCN(c2nc(Nc3ccc(Cl)c(N)c3)nc3ccccc23)C1
InChIInChI=1S/C19H21ClN6/c1-22-13-8-9-26(11-13)18-14-4-2-3-5-17(14)24-19(25-18)23-12-6-7-15(20)16(21)10-12/h2-7,10,13,22H,8-9,11,21H2,1H3,(H,23,24,25)/t13-/m0/s1
InChIKeyCLBIOOZIYUIITM-ZDUSSCGKSA-N
MW368.87 g/mol
LogP3.41
Rot. Bonds4

About 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine

4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine (PubChem CID 118976923) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
PubChem CID118976923
Molecular FormulaC19H21ClN6
Molecular Weight368.87 g/mol
Exact Mass368.15
IUPAC Name4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine
SMILESCN[C@H]1CCN(c2nc(Nc3ccc(Cl)c(N)c3)nc3ccccc23)C1
InChIInChI=1S/C19H21ClN6/c1-22-13-8-9-26(11-13)18-14-4-2-3-5-17(14)24-19(25-18)23-12-6-7-15(20)16(21)10-12/h2-7,10,13,22H,8-9,11,21H2,1H3,(H,23,24,25)/t13-/m0/s1
InChIKeyCLBIOOZIYUIITM-ZDUSSCGKSA-N
XLogP3.41
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine?
The IUPAC name of 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine (CID 118976923) is 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine is CN[C@H]1CCN(c2nc(Nc3ccc(Cl)c(N)c3)nc3ccccc23)C1.
What is the InChIKey of 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine?
The InChIKey is CLBIOOZIYUIITM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN6/c1-22-13-8-9-26(11-13)18-14-4-2-3-5-17(14)24-19(25-18)23-12-6-7-15(20)16(21)10-12/h2-7,10,13,22H,8-9,11,21H2,1H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine?
4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine has a molecular weight of 368.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-[4-[(3S)-3-(methylamino)pyrrolidin-1-yl]quinazolin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 118976923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).