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

C24H31ClN4O3 — CID 168909627

IUPAC(4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C24H31ClN4O3/c1-3-17(16-9-7-13-29(16)2)32-20-14-19(25)27-23(28-20)21(26)15-8-6-12-24(22(15)31)11-5-4-10-18(24)30/h3,14,16-17H,1,4-13,26H2,2H3/b21-15-/t16-,17-,24+/m0/s1
InChIKeyOTVKGSTXDFYFED-YWLKWZLNSA-N
MW458.99 g/mol
LogP3.71
Rot. Bonds5

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

(4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168909627) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168909627
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESC=C[C@H](Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C24H31ClN4O3/c1-3-17(16-9-7-13-29(16)2)32-20-14-19(25)27-23(28-20)21(26)15-8-6-12-24(22(15)31)11-5-4-10-18(24)30/h3,14,16-17H,1,4-13,26H2,2H3/b21-15-/t16-,17-,24+/m0/s1
InChIKeyOTVKGSTXDFYFED-YWLKWZLNSA-N
XLogP3.71
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168909627) is (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is C=C[C@H](Oc1cc(Cl)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is OTVKGSTXDFYFED-YWLKWZLNSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-3-17(16-9-7-13-29(16)2)32-20-14-19(25)27-23(28-20)21(26)15-8-6-12-24(22(15)31)11-5-4-10-18(24)30/h3,14,16-17H,1,4-13,26H2,2H3/b21-15-/t16-,17-,24+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 458.99 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168909627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).