(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid

C31H36ClN7O5 — CID 144678439

IUPAC(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC2(CC1)CC2N(OC(C)(OC)c1ccccc1OC)c1c(N)nc(/C(N)=N/C(=O)O)nc1-c1cncc(Cl)c1
InChIInChI=1S/C31H36ClN7O5/c1-5-18-10-12-31(13-11-18)15-23(31)39(44-30(2,43-4)21-8-6-7-9-22(21)42-3)25-24(19-14-20(32)17-35-16-19)36-28(37-26(25)33)27(34)38-29(40)41/h5-9,14,16-18,23H,1,10-13,15H2,2-4H3,(H2,34,38)(H,40,41)(H2,33,36,37)
InChIKeyAMABGAQYMLKZPZ-UHFFFAOYSA-N
MW622.13 g/mol
LogP5.56
Rot. Bonds10

About (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid

(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid (PubChem CID 144678439) has the molecular formula C31H36ClN7O5 and a molecular weight of 622.13 g/mol. Its IUPAC name is (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid
PubChem CID144678439
Molecular FormulaC31H36ClN7O5
Molecular Weight622.13 g/mol
Exact Mass621.25
IUPAC Name(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid
SMILESC=CC1CCC2(CC1)CC2N(OC(C)(OC)c1ccccc1OC)c1c(N)nc(/C(N)=N/C(=O)O)nc1-c1cncc(Cl)c1
InChIInChI=1S/C31H36ClN7O5/c1-5-18-10-12-31(13-11-18)15-23(31)39(44-30(2,43-4)21-8-6-7-9-22(21)42-3)25-24(19-14-20(32)17-35-16-19)36-28(37-26(25)33)27(34)38-29(40)41/h5-9,14,16-18,23H,1,10-13,15H2,2-4H3,(H2,34,38)(H,40,41)(H2,33,36,37)
InChIKeyAMABGAQYMLKZPZ-UHFFFAOYSA-N
XLogP5.56
TPSA171.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.13
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid (CID 144678439) is (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid is C=CC1CCC2(CC1)CC2N(OC(C)(OC)c1ccccc1OC)c1c(N)nc(/C(N)=N/C(=O)O)nc1-c1cncc(Cl)c1.
What is the InChIKey of (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid?
The InChIKey is AMABGAQYMLKZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O5/c1-5-18-10-12-31(13-11-18)15-23(31)39(44-30(2,43-4)21-8-6-7-9-22(21)42-3)25-24(19-14-20(32)17-35-16-19)36-28(37-26(25)33)27(34)38-29(40)41/h5-9,14,16-18,23H,1,10-13,15H2,2-4H3,(H2,34,38)(H,40,41)(H2,33,36,37).
What are the key properties of (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid has a molecular weight of 622.13 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-amino-6-(5-chloro-3-pyridinyl)-5-[(6-ethenylspiro[2.5]octan-2-yl)-[1-methoxy-1-(2-methoxyphenyl)ethoxy]amino]pyrimidin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 144678439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).