N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide

C23H26ClN5O3 — CID 139395843

IUPACN-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide
SMILESCCc1c(OC)cc(OC)c(Cl)c1-c1cc2cnc(NC3CNCC3NC=O)cc2cn1
InChIInChI=1S/C23H26ClN5O3/c1-4-15-19(31-2)7-20(32-3)23(24)22(15)16-5-13-9-27-21(6-14(13)8-26-16)29-18-11-25-10-17(18)28-12-30/h5-9,12,17-18,25H,4,10-11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyUXSLJQJNOXKIPD-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.03
Rot. Bonds8

About N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide

N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide (PubChem CID 139395843) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide.

Molecular Properties

Compound NameN-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide
PubChem CID139395843
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC NameN-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide
SMILESCCc1c(OC)cc(OC)c(Cl)c1-c1cc2cnc(NC3CNCC3NC=O)cc2cn1
InChIInChI=1S/C23H26ClN5O3/c1-4-15-19(31-2)7-20(32-3)23(24)22(15)16-5-13-9-27-21(6-14(13)8-26-16)29-18-11-25-10-17(18)28-12-30/h5-9,12,17-18,25H,4,10-11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyUXSLJQJNOXKIPD-UHFFFAOYSA-N
XLogP3.03
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide?
The IUPAC name of N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide (CID 139395843) is N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide.
What is the SMILES notation for N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide?
The canonical SMILES for N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide is CCc1c(OC)cc(OC)c(Cl)c1-c1cc2cnc(NC3CNCC3NC=O)cc2cn1.
What is the InChIKey of N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide?
The InChIKey is UXSLJQJNOXKIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-4-15-19(31-2)7-20(32-3)23(24)22(15)16-5-13-9-27-21(6-14(13)8-26-16)29-18-11-25-10-17(18)28-12-30/h5-9,12,17-18,25H,4,10-11H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide?
N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide has a molecular weight of 455.95 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-(2-chloro-6-ethyl-3,5-dimethoxyphenyl)-2,6-naphthyridin-3-yl]amino]pyrrolidin-3-yl]formamide is sourced from PubChem (CID 139395843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).