(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione

C24H34N6O2 — CID 126558499

IUPAC(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione
SMILESCC1CCC(Nc2nccc(-c3cnn(C)c3CC3CC3)n2)CCC(=O)NC(=O)C[C@H]1C
InChIInChI=1S/C24H34N6O2/c1-15-4-7-18(8-9-22(31)29-23(32)12-16(15)2)27-24-25-11-10-20(28-24)19-14-26-30(3)21(19)13-17-5-6-17/h10-11,14-18H,4-9,12-13H2,1-3H3,(H,25,27,28)(H,29,31,32)/t15?,16-,18?/m1/s1
InChIKeyTUYAICSMABMARC-UPTPFMHGSA-N
MW438.58 g/mol
LogP3.49
Rot. Bonds5

About (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione

(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione (PubChem CID 126558499) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione.

Molecular Properties

Compound Name(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione
PubChem CID126558499
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione
SMILESCC1CCC(Nc2nccc(-c3cnn(C)c3CC3CC3)n2)CCC(=O)NC(=O)C[C@H]1C
InChIInChI=1S/C24H34N6O2/c1-15-4-7-18(8-9-22(31)29-23(32)12-16(15)2)27-24-25-11-10-20(28-24)19-14-26-30(3)21(19)13-17-5-6-17/h10-11,14-18H,4-9,12-13H2,1-3H3,(H,25,27,28)(H,29,31,32)/t15?,16-,18?/m1/s1
InChIKeyTUYAICSMABMARC-UPTPFMHGSA-N
XLogP3.49
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione?
The IUPAC name of (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione (CID 126558499) is (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione.
What is the SMILES notation for (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione?
The canonical SMILES for (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione is CC1CCC(Nc2nccc(-c3cnn(C)c3CC3CC3)n2)CCC(=O)NC(=O)C[C@H]1C.
What is the InChIKey of (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione?
The InChIKey is TUYAICSMABMARC-UPTPFMHGSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-15-4-7-18(8-9-22(31)29-23(32)12-16(15)2)27-24-25-11-10-20(28-24)19-14-26-30(3)21(19)13-17-5-6-17/h10-11,14-18H,4-9,12-13H2,1-3H3,(H,25,27,28)(H,29,31,32)/t15?,16-,18?/m1/s1.
What are the key properties of (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione?
(4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione has a molecular weight of 438.58 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[[4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-4,5-dimethyl-azacycloundecane-2,11-dione is sourced from PubChem (CID 126558499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).