4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C17H20N8O2 — CID 68780376

IUPAC4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C17H20N8O2/c1-25-7-10(5-21-25)22-17-20-6-11(14(18)26)16(24-17)23-13-9-3-2-8(4-9)12(13)15(19)27/h2-3,5-9,12-13H,4H2,1H3,(H2,18,26)(H2,19,27)(H2,20,22,23,24)/t8-,9+,12+,13-/m1/s1
InChIKeyLEYQOXSFRMBVRT-FIDNZITISA-N
MW368.40 g/mol
LogP0.14
Rot. Bonds6

About 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 68780376) has the molecular formula C17H20N8O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID68780376
Molecular FormulaC17H20N8O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCn1cc(Nc2ncc(C(N)=O)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1
InChIInChI=1S/C17H20N8O2/c1-25-7-10(5-21-25)22-17-20-6-11(14(18)26)16(24-17)23-13-9-3-2-8(4-9)12(13)15(19)27/h2-3,5-9,12-13H,4H2,1H3,(H2,18,26)(H2,19,27)(H2,20,22,23,24)/t8-,9+,12+,13-/m1/s1
InChIKeyLEYQOXSFRMBVRT-FIDNZITISA-N
XLogP0.14
TPSA153.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

CID 68780543
CID 68780543
2-[4-[[4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]acetic acid
CID 68780558
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782426
(1S,2S,3R,4R)-N-methyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782618
(1S,2S,3R,4R)-3-[[5-chloro-2-[[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68782804
(1S,2S,3R,4R)-N-cyclopropyl-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783233
(1S,2S,3R,4R)-3-(5-Chloro-2-(1-(piperidin-4-yl)-1H-pyrazol-4-ylamino)pyrimidin-4-ylamino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783396
(1S,2S,3R,4R)-3-({5-chloro-2-[(1-ethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}amino)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783521
(1S,2S,3R,4R)-3-[[5-bromo-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68783839
(1S,2S,3R,4R)-3-[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 49806794
(1S,2S,3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 68780634
CID 68781121
CID 68781121

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 68780376) is 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is Cn1cc(Nc2ncc(C(N)=O)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)cn1.
What is the InChIKey of 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is LEYQOXSFRMBVRT-FIDNZITISA-N. The full InChI is InChI=1S/C17H20N8O2/c1-25-7-10(5-21-25)22-17-20-6-11(14(18)26)16(24-17)23-13-9-3-2-8(4-9)12(13)15(19)27/h2-3,5-9,12-13H,4H2,1H3,(H2,18,26)(H2,19,27)(H2,20,22,23,24)/t8-,9+,12+,13-/m1/s1.
What are the key properties of 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 368.40 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3S,4S)-3-carbamoyl-2-bicyclo[2.2.1]hept-5-enyl]amino]-2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 68780376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).