4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine

C20H23FN6O2S — CID 146500916

IUPAC4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine
SMILESNc1ncnc2ccc(-c3cc(F)cc(C(CNS(=O)O)N4CCCCC4)c3)nc12
InChIInChI=1S/C20H23FN6O2S/c21-15-9-13(16-4-5-17-19(26-16)20(22)24-12-23-17)8-14(10-15)18(11-25-30(28)29)27-6-2-1-3-7-27/h4-5,8-10,12,18,25H,1-3,6-7,11H2,(H,28,29)(H2,22,23,24)
InChIKeyIHMYFBDGQGRKPN-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.67
Rot. Bonds6

About 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine

4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine (PubChem CID 146500916) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine
PubChem CID146500916
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Name4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine
SMILESNc1ncnc2ccc(-c3cc(F)cc(C(CNS(=O)O)N4CCCCC4)c3)nc12
InChIInChI=1S/C20H23FN6O2S/c21-15-9-13(16-4-5-17-19(26-16)20(22)24-12-23-17)8-14(10-15)18(11-25-30(28)29)27-6-2-1-3-7-27/h4-5,8-10,12,18,25H,1-3,6-7,11H2,(H,28,29)(H2,22,23,24)
InChIKeyIHMYFBDGQGRKPN-UHFFFAOYSA-N
XLogP2.67
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine?
The IUPAC name of 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine (CID 146500916) is 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine.
What is the SMILES notation for 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine?
The canonical SMILES for 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine is Nc1ncnc2ccc(-c3cc(F)cc(C(CNS(=O)O)N4CCCCC4)c3)nc12.
What is the InChIKey of 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine?
The InChIKey is IHMYFBDGQGRKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c21-15-9-13(16-4-5-17-19(26-16)20(22)24-12-23-17)8-14(10-15)18(11-25-30(28)29)27-6-2-1-3-7-27/h4-5,8-10,12,18,25H,1-3,6-7,11H2,(H,28,29)(H2,22,23,24).
What are the key properties of 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine?
4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine has a molecular weight of 430.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[3-fluoro-5-[1-piperidin-1-yl-2-(sulfinoamino)ethyl]phenyl]pyrido[3,2-d]pyrimidine is sourced from PubChem (CID 146500916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).