2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

C22H27ClN8 — CID 67457811

IUPAC2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C22H27ClN8/c23-16-5-6-19-18(14-16)20(28-22(27-19)29-21(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-7-24/h1,3-6,13-14H,2,7-12,24H2,(H4,25,26,27,28,29)
InChIKeyYSDVRQPNBLYBPO-UHFFFAOYSA-N
MW438.97 g/mol
LogP2.33
Rot. Bonds6

About 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine

2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (PubChem CID 67457811) has the molecular formula C22H27ClN8 and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
PubChem CID67457811
Molecular FormulaC22H27ClN8
Molecular Weight438.97 g/mol
Exact Mass438.20
IUPAC Name2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine
SMILESNCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1
InChIInChI=1S/C22H27ClN8/c23-16-5-6-19-18(14-16)20(28-22(27-19)29-21(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-7-24/h1,3-6,13-14H,2,7-12,24H2,(H4,25,26,27,28,29)
InChIKeyYSDVRQPNBLYBPO-UHFFFAOYSA-N
XLogP2.33
TPSA122.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The IUPAC name of 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine (CID 67457811) is 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is NCCCN1CCN(c2cccc(-c3nc(N=C(N)N)nc4ccc(Cl)cc34)c2)CC1.
What is the InChIKey of 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
The InChIKey is YSDVRQPNBLYBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN8/c23-16-5-6-19-18(14-16)20(28-22(27-19)29-21(25)26)15-3-1-4-17(13-15)31-11-9-30(10-12-31)8-2-7-24/h1,3-6,13-14H,2,7-12,24H2,(H4,25,26,27,28,29).
What are the key properties of 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine?
2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine has a molecular weight of 438.97 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(3-aminopropyl)piperazin-1-yl]phenyl]-6-chloroquinazolin-2-yl]guanidine is sourced from PubChem (CID 67457811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).