(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal

C19H26FN5O2 — CID 172631120

IUPAC(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal
SMILESC/N=C(C=O)/C=C(N)/C(=C/N)c1cc(C2(F)CCN(C)CC2)c(OC)cn1
InChIInChI=1S/C19H26FN5O2/c1-23-13(12-26)8-16(22)14(10-21)17-9-15(18(27-3)11-24-17)19(20)4-6-25(2)7-5-19/h8-12H,4-7,21-22H2,1-3H3/b14-10-,16-8-,23-13-
InChIKeyZVFVLCFAUKYHLR-PSZQBNFZSA-N
MW375.45 g/mol
LogP1.39
Rot. Bonds6

About (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal

(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal (PubChem CID 172631120) has the molecular formula C19H26FN5O2 and a molecular weight of 375.45 g/mol. Its IUPAC name is (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal.

Molecular Properties

Compound Name(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal
PubChem CID172631120
Molecular FormulaC19H26FN5O2
Molecular Weight375.45 g/mol
Exact Mass375.21
IUPAC Name(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal
SMILESC/N=C(C=O)/C=C(N)/C(=C/N)c1cc(C2(F)CCN(C)CC2)c(OC)cn1
InChIInChI=1S/C19H26FN5O2/c1-23-13(12-26)8-16(22)14(10-21)17-9-15(18(27-3)11-24-17)19(20)4-6-25(2)7-5-19/h8-12H,4-7,21-22H2,1-3H3/b14-10-,16-8-,23-13-
InChIKeyZVFVLCFAUKYHLR-PSZQBNFZSA-N
XLogP1.39
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal?
The IUPAC name of (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal (CID 172631120) is (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal.
What is the SMILES notation for (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal?
The canonical SMILES for (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal is C/N=C(C=O)/C=C(N)/C(=C/N)c1cc(C2(F)CCN(C)CC2)c(OC)cn1.
What is the InChIKey of (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal?
The InChIKey is ZVFVLCFAUKYHLR-PSZQBNFZSA-N. The full InChI is InChI=1S/C19H26FN5O2/c1-23-13(12-26)8-16(22)14(10-21)17-9-15(18(27-3)11-24-17)19(20)4-6-25(2)7-5-19/h8-12H,4-7,21-22H2,1-3H3/b14-10-,16-8-,23-13-.
What are the key properties of (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal?
(3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal has a molecular weight of 375.45 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4,6-diamino-5-[4-(4-fluoro-1-methylpiperidin-4-yl)-5-methoxy-2-pyridinyl]-2-methyliminohexa-3,5-dienal is sourced from PubChem (CID 172631120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).