CID 170568639

C27H37N6 — CID 170568639

IUPAC—
SMILESC/N=C(/c1cc(-c2ccnc(NC3CCC(NCCCC4=C[CH]4)CC3)n2)ccc1N)C(C)C
InChIInChI=1S/C27H37N6/c1-18(2)26(29-3)23-17-20(8-13-24(23)28)25-14-16-31-27(33-25)32-22-11-9-21(10-12-22)30-15-4-5-19-6-7-19/h6-8,13-14,16-18,21-22,30H,4-5,9-12,15,28H2,1-3H3,(H,31,32,33)/b29-26+
InChIKeyNBXYTDNQYMDRNZ-PBBVDAKRSA-N
MW445.64 g/mol
LogP5.04
Rot. Bonds10

About CID 170568639

CID 170568639 (PubChem CID 170568639) has the molecular formula C27H37N6 and a molecular weight of 445.64 g/mol.

Molecular Properties

Compound NameCID 170568639
PubChem CID170568639
Molecular FormulaC27H37N6
Molecular Weight445.64 g/mol
Exact Mass445.31
IUPAC Name—
SMILESC/N=C(/c1cc(-c2ccnc(NC3CCC(NCCCC4=C[CH]4)CC3)n2)ccc1N)C(C)C
InChIInChI=1S/C27H37N6/c1-18(2)26(29-3)23-17-20(8-13-24(23)28)25-14-16-31-27(33-25)32-22-11-9-21(10-12-22)30-15-4-5-19-6-7-19/h6-8,13-14,16-18,21-22,30H,4-5,9-12,15,28H2,1-3H3,(H,31,32,33)/b29-26+
InChIKeyNBXYTDNQYMDRNZ-PBBVDAKRSA-N
XLogP5.04
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.64
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]pyrimidin-2-yl]-1-N-(oxan-4-yl)cyclohexane-1,4-diamine
CID 170390308
4-N-[4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine;hydrochloride
CID 166415972
4-N-[4-[6-(cyclopropylmethylamino)pyridazin-4-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123605781
5-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 166300470
4-(1-aminoethyl)-N-cyclopropylpyrimidin-2-amine
CID 130595504
3-N-[4-(3-propan-2-yl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467378
trans-(1S,3S)-3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467394
3-N-[4-(3-methyl-2H-indazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 171467405
4-N-[4-(2-methyl-1-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 140546351
4-(4-methoxyphenyl)-N-(1-methoxypiperidin-4-yl)pyrimidin-2-amine
CID 167788437
[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284692
tert-butyl-[1-[4-[2-(cyclopropylamino)pyrimidin-4-yl]-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284395

Frequently Asked Questions

What is the IUPAC name of CID 170568639?
The IUPAC name of CID 170568639 (CID 170568639) is not available.
What is the SMILES notation for CID 170568639?
The canonical SMILES for CID 170568639 is C/N=C(/c1cc(-c2ccnc(NC3CCC(NCCCC4=C[CH]4)CC3)n2)ccc1N)C(C)C.
What is the InChIKey of CID 170568639?
The InChIKey is NBXYTDNQYMDRNZ-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H37N6/c1-18(2)26(29-3)23-17-20(8-13-24(23)28)25-14-16-31-27(33-25)32-22-11-9-21(10-12-22)30-15-4-5-19-6-7-19/h6-8,13-14,16-18,21-22,30H,4-5,9-12,15,28H2,1-3H3,(H,31,32,33)/b29-26+.
What are the key properties of CID 170568639?
CID 170568639 has a molecular weight of 445.64 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170568639 is sourced from PubChem (CID 170568639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).