(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C21H28ClN5O2 — CID 168910390

IUPAC(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)cc(N2CCCNCC2)n1
InChIInChI=1S/C21H28ClN5O2/c22-16-13-17(27-11-4-9-24-10-12-27)26-20(25-16)18(23)14-5-3-8-21(19(14)29)7-2-1-6-15(21)28/h13,24H,1-12,23H2/b18-14-/t21-/m1/s1
InChIKeyVIXXTVMEKBBPBW-JOIYNNFJSA-N
MW417.94 g/mol
LogP2.48
Rot. Bonds2

About (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910390) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910390
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)cc(N2CCCNCC2)n1
InChIInChI=1S/C21H28ClN5O2/c22-16-13-17(27-11-4-9-24-10-12-27)26-20(25-16)18(23)14-5-3-8-21(19(14)29)7-2-1-6-15(21)28/h13,24H,1-12,23H2/b18-14-/t21-/m1/s1
InChIKeyVIXXTVMEKBBPBW-JOIYNNFJSA-N
XLogP2.48
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6R)-4-[amino-[4-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174070911
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-(2-oxo-1,3-thiazol-3-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 168910775
tert-butyl 2-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[(3S)-4-methyl-7-(methylamino)heptan-3-yl]oxypyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 168910759
(6R)-4-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,3-oxazol-2-ylamino)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
CID 174073456
2-amino-2-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]ethanimidamide
CID 174070750
3-amino-6-(1,4-diazepan-1-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400922
(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
CID 168910255
3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline
CID 112708518
4-chloro-2-(4-chlorophenyl)-6-piperazin-1-ylpyrimidine
CID 95929569
1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
CID 4662988
2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 82276271

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910390) is (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is N/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)cc(N2CCCNCC2)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is VIXXTVMEKBBPBW-JOIYNNFJSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c22-16-13-17(27-11-4-9-24-10-12-27)26-20(25-16)18(23)14-5-3-8-21(19(14)29)7-2-1-6-15(21)28/h13,24H,1-12,23H2/b18-14-/t21-/m1/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 417.94 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-chloro-6-(1,4-diazepan-1-yl)pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).