(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

C21H31N7O — CID 155491651

IUPAC(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)NCc2cc(C)[nH]n2)C3)cn1
InChIInChI=1S/C21H31N7O/c1-4-21(19(29)23-12-16-8-14(3)26-27-16)9-17-6-7-18(21)28(17)13-15-10-24-20(22-5-2)25-11-15/h8,10-11,17-18H,4-7,9,12-13H2,1-3H3,(H,23,29)(H,26,27)(H,22,24,25)/t17-,18+,21+/m0/s1
InChIKeyFZYYMOBPEASIJC-WAOWUJCRSA-N
MW397.53 g/mol
LogP2.39
Rot. Bonds8

About (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155491651) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155491651
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCCNc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)NCc2cc(C)[nH]n2)C3)cn1
InChIInChI=1S/C21H31N7O/c1-4-21(19(29)23-12-16-8-14(3)26-27-16)9-17-6-7-18(21)28(17)13-15-10-24-20(22-5-2)25-11-15/h8,10-11,17-18H,4-7,9,12-13H2,1-3H3,(H,23,29)(H,26,27)(H,22,24,25)/t17-,18+,21+/m0/s1
InChIKeyFZYYMOBPEASIJC-WAOWUJCRSA-N
XLogP2.39
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

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5-[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
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2-(4-fluorophenyl)-1-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
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2-(2-fluorophenyl)-1-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
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2-(2-fluorophenyl)-1-[(2S)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
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CID 110236112

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155491651) is (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is CCNc1ncc(CN2[C@H]3CC[C@@H]2[C@](CC)(C(=O)NCc2cc(C)[nH]n2)C3)cn1.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is FZYYMOBPEASIJC-WAOWUJCRSA-N. The full InChI is InChI=1S/C21H31N7O/c1-4-21(19(29)23-12-16-8-14(3)26-27-16)9-17-6-7-18(21)28(17)13-15-10-24-20(22-5-2)25-11-15/h8,10-11,17-18H,4-7,9,12-13H2,1-3H3,(H,23,29)(H,26,27)(H,22,24,25)/t17-,18+,21+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 397.53 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-[[2-(ethylamino)pyrimidin-5-yl]methyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155491651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).