N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine

C19H22ClN5O — CID 59494907

IUPACN-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine
SMILESCOCCCn1nc(-c2cncnc2)c2c(Cl)cc(CNC3CC3)cc21
InChIInChI=1S/C19H22ClN5O/c1-26-6-2-5-25-17-8-13(9-23-15-3-4-15)7-16(20)18(17)19(24-25)14-10-21-12-22-11-14/h7-8,10-12,15,23H,2-6,9H2,1H3
InChIKeyDUSURJACOTZSDT-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.44
Rot. Bonds8

About N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine

N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine (PubChem CID 59494907) has the molecular formula C19H22ClN5O and a molecular weight of 371.87 g/mol. Its IUPAC name is N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine
PubChem CID59494907
Molecular FormulaC19H22ClN5O
Molecular Weight371.87 g/mol
Exact Mass371.15
IUPAC NameN-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine
SMILESCOCCCn1nc(-c2cncnc2)c2c(Cl)cc(CNC3CC3)cc21
InChIInChI=1S/C19H22ClN5O/c1-26-6-2-5-25-17-8-13(9-23-15-3-4-15)7-16(20)18(17)19(24-25)14-10-21-12-22-11-14/h7-8,10-12,15,23H,2-6,9H2,1H3
InChIKeyDUSURJACOTZSDT-UHFFFAOYSA-N
XLogP3.44
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine (CID 59494907) is N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine is COCCCn1nc(-c2cncnc2)c2c(Cl)cc(CNC3CC3)cc21.
What is the InChIKey of N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine?
The InChIKey is DUSURJACOTZSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O/c1-26-6-2-5-25-17-8-13(9-23-15-3-4-15)7-16(20)18(17)19(24-25)14-10-21-12-22-11-14/h7-8,10-12,15,23H,2-6,9H2,1H3.
What are the key properties of N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine?
N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine has a molecular weight of 371.87 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-1-(3-methoxypropyl)-3-pyrimidin-5-ylindazol-6-yl]methyl]cyclopropanamine is sourced from PubChem (CID 59494907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).