(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C24H35ClN4O3 — CID 168909598

IUPAC(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)[C@H](C)Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C24H35ClN4O3/c1-15(8-7-13-27-3)16(2)32-20-14-19(25)28-23(29-20)21(26)17-9-6-12-24(22(17)31)11-5-4-10-18(24)30/h14-16,27H,4-13,26H2,1-3H3/b21-17-/t15-,16-,24+/m0/s1
InChIKeyRXTRWXRLPGZJES-NHWHSPSKSA-N
MW463.02 g/mol
LogP4.09
Rot. Bonds8

About (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168909598) has the molecular formula C24H35ClN4O3 and a molecular weight of 463.02 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168909598
Molecular FormulaC24H35ClN4O3
Molecular Weight463.02 g/mol
Exact Mass462.24
IUPAC Name(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESCNCCC[C@H](C)[C@H](C)Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C24H35ClN4O3/c1-15(8-7-13-27-3)16(2)32-20-14-19(25)28-23(29-20)21(26)17-9-6-12-24(22(17)31)11-5-4-10-18(24)30/h14-16,27H,4-13,26H2,1-3H3/b21-17-/t15-,16-,24+/m0/s1
InChIKeyRXTRWXRLPGZJES-NHWHSPSKSA-N
XLogP4.09
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168909598) is (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is CNCCC[C@H](C)[C@H](C)Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is RXTRWXRLPGZJES-NHWHSPSKSA-N. The full InChI is InChI=1S/C24H35ClN4O3/c1-15(8-7-13-27-3)16(2)32-20-14-19(25)28-23(29-20)21(26)17-9-6-12-24(22(17)31)11-5-4-10-18(24)30/h14-16,27H,4-13,26H2,1-3H3/b21-17-/t15-,16-,24+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-chloro-6-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 463.02 g/mol, XLogP of 4.09, 8 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-[(2S,3S)-3-methyl-6-(methylamino)hexan-2-yl]oxypyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168909598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).