(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid

C20H33N7O2 — CID 134467578

IUPAC(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2N[C@H](C)C2CCC2)CC1
InChIInChI=1S/C20H33N7O2/c1-11-6-8-13(9-7-11)10-23-15-16(21)25-19(17(22)26-20(28)29)27-18(15)24-12(2)14-4-3-5-14/h11-14,23H,3-10H2,1-2H3,(H2,22,26)(H,28,29)(H3,21,24,25,27)/t11?,12-,13?/m1/s1
InChIKeyRGSZIQYPCWCZLF-OTTFEQOBSA-N
MW403.53 g/mol
LogP3.28
Rot. Bonds7

About (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid

(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid (PubChem CID 134467578) has the molecular formula C20H33N7O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
PubChem CID134467578
Molecular FormulaC20H33N7O2
Molecular Weight403.53 g/mol
Exact Mass403.27
IUPAC Name(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
SMILESCC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2N[C@H](C)C2CCC2)CC1
InChIInChI=1S/C20H33N7O2/c1-11-6-8-13(9-7-11)10-23-15-16(21)25-19(17(22)26-20(28)29)27-18(15)24-12(2)14-4-3-5-14/h11-14,23H,3-10H2,1-2H3,(H2,22,26)(H,28,29)(H3,21,24,25,27)/t11?,12-,13?/m1/s1
InChIKeyRGSZIQYPCWCZLF-OTTFEQOBSA-N
XLogP3.28
TPSA151.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclopentyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468693
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123420581
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123357554
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123332415
4-amino-6-(1-cyclobutylethylamino)-N'-hydroxy-5-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidine-2-carboximidamide
CID 137283678
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
CID 144678454
carbamoyl 4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-(methylamino)pyrimidine-2-carboximidate
CID 134467634
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123342803
(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468707
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
CID 123413237
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123729753

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid (CID 134467578) is (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid is CC1CCC(CNc2c(N)nc(/C(N)=N/C(=O)O)nc2N[C@H](C)C2CCC2)CC1.
What is the InChIKey of (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid?
The InChIKey is RGSZIQYPCWCZLF-OTTFEQOBSA-N. The full InChI is InChI=1S/C20H33N7O2/c1-11-6-8-13(9-7-11)10-23-15-16(21)25-19(17(22)26-20(28)29)27-18(15)24-12(2)14-4-3-5-14/h11-14,23H,3-10H2,1-2H3,(H2,22,26)(H,28,29)(H3,21,24,25,27)/t11?,12-,13?/m1/s1.
What are the key properties of (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid?
(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid has a molecular weight of 403.53 g/mol, XLogP of 3.28, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 134467578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).