(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

C27H41N7O2 — CID 174070911

IUPAC(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
SMILESC[C@H]1CNCCCN1c1cc(N2CCN(C)CC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H41N7O2/c1-19-18-29-11-6-12-34(19)23-17-22(33-15-13-32(2)14-16-33)30-26(31-23)24(28)20-7-5-10-27(25(20)36)9-4-3-8-21(27)35/h17,19,29H,3-16,18,28H2,1-2H3/t19-,27+/m0/s1
InChIKeyVGWYSEFCZUZKOZ-UZTOHYMASA-N
MW495.67 g/mol
LogP1.97
Rot. Bonds3

About (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

(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 (PubChem CID 174070911) has the molecular formula C27H41N7O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174070911
Molecular FormulaC27H41N7O2
Molecular Weight495.67 g/mol
Exact Mass495.33
IUPAC Name(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
SMILESC[C@H]1CNCCCN1c1cc(N2CCN(C)CC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C27H41N7O2/c1-19-18-29-11-6-12-34(19)23-17-22(33-15-13-32(2)14-16-33)30-26(31-23)24(28)20-7-5-10-27(25(20)36)9-4-3-8-21(27)35/h17,19,29H,3-16,18,28H2,1-2H3/t19-,27+/m0/s1
InChIKeyVGWYSEFCZUZKOZ-UZTOHYMASA-N
XLogP1.97
TPSA107.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CNCCCN1c1cc(N2CCN(C)CC2)nc(C(N)=C2CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (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?
The InChIKey is VGWYSEFCZUZKOZ-UZTOHYMASA-N. The full InChI is InChI=1S/C27H41N7O2/c1-19-18-29-11-6-12-34(19)23-17-22(33-15-13-32(2)14-16-33)30-26(31-23)24(28)20-7-5-10-27(25(20)36)9-4-3-8-21(27)35/h17,19,29H,3-16,18,28H2,1-2H3/t19-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.67 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174070911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).