acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride

C59H74ClN27O5 — CID 157422676

IUPACacetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride
SMILESCC(=O)O.Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/3C19H23N9O.C2H4O2.ClH/c3*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4;/h3*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4);1H/t3*15-,16+;;/m000../s1
InChIKeyAEOMDXDOHSOGTM-WWLCVFRPSA-N
MW1276.88 g/mol
LogP5.26
Rot. Bonds18

About acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride

acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride (PubChem CID 157422676) has the molecular formula C59H74ClN27O5 and a molecular weight of 1276.88 g/mol. Its IUPAC name is acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride.

Molecular Properties

Compound Nameacetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride
PubChem CID157422676
Molecular FormulaC59H74ClN27O5
Molecular Weight1276.88 g/mol
Exact Mass1275.61
IUPAC Nameacetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride
SMILESCC(=O)O.Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIInChI=1S/3C19H23N9O.C2H4O2.ClH/c3*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4;/h3*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4);1H/t3*15-,16+;;/m000../s1
InChIKeyAEOMDXDOHSOGTM-WWLCVFRPSA-N
XLogP5.26
TPSA486.28 Ų
H-Bond Donors13
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001276.88
LogP ≤ 55.26
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1028

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Related Compounds

P505-15
CID 44462758
2-[[(2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 70952829
US9579320, Example 267
CID 57472063
PRT062607 Hydrochloride
CID 56948527
US9579320, Example 268
CID 57472064
P505-15;Prt-2607;biib-057
CID 66836031
4-(3-(2H-1,2,3-Triazo-2-yl)phenylamino)-2-((1R,2S)-2-aminocyclohexylamino) pyrimidine-5-carboxamide acetate
CID 56948400
5-[[(1S,2R)-2-aminocyclohexyl]amino]-N-(1-pyridin-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263033
5-[(2-aminocyclohexyl)amino]-N-(1-pyridin-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 145153242
CID 158195288
CID 158195288
2-[[(1S,2S)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2S)-2-amino-3,3-difluorocyclohexyl]carbamate;methane;2-methylsulfanyl-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;trans-(1S,2S)-3,3-difluorocyclohexane-1,2-diamine
CID 159712646
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide;tert-butyl N-[(1R,2R)-2-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,2R)-2-azido-3,3-difluorocyclohexyl]carbamate;methane;trans-(1R,2R)-3,3-difluorocyclohexane-1,2-diamine
CID 160756475

Frequently Asked Questions

What is the IUPAC name of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride?
The IUPAC name of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride (CID 157422676) is acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride.
What is the SMILES notation for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride?
The canonical SMILES for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride is CC(=O)O.Cl.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1.
What is the InChIKey of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride?
The InChIKey is AEOMDXDOHSOGTM-WWLCVFRPSA-N. The full InChI is InChI=1S/3C19H23N9O.C2H4O2.ClH/c3*20-15-6-1-2-7-16(15)26-19-22-11-14(17(21)29)18(27-19)25-12-4-3-5-13(10-12)28-23-8-9-24-28;1-2(3)4;/h3*3-5,8-11,15-16H,1-2,6-7,20H2,(H2,21,29)(H2,22,25,26,27);1H3,(H,3,4);1H/t3*15-,16+;;/m000../s1.
What are the key properties of acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride?
acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride has a molecular weight of 1276.88 g/mol, XLogP of 5.26, 18 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tris(2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide);hydrochloride is sourced from PubChem (CID 157422676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).